Meprobamate c9h18n2o4 structure

Contents

• Retention Index (Linear):

• Experimental data
• Predicted – ACD/Labs
• Predicted – EPISuite
• Predicted – ChemAxon

• Experimental Physico-chemical Properties

  • Experimental Melting Point:

    104-106 °COxford University Chemical Safety Data (No longer updated)More details

    105 °CJean-Claude Bradley Open Melting Point Dataset15214, 16756, 17165, 21761

    104 °CJean-Claude Bradley Open Melting Point Dataset13021, 8963

    97-100 °CLabNetworkLN01295037

  • Experimental Solubility:

    -1. 67Egon Willighagenhttp://dx. doi. org/10. 1021/ci050282s

• Miscellaneous

  • Appearance:

    white crystalline powderOxford University Chemical Safety Data (No longer updated)More details

  • Stability:

    Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated)More details

  • Toxicity:

    IPR-HAM LD50 625 mg kg-1, ORL-HAM LD50 1410 mg kg-1, IPR-MUS LD50 331 mg kg-1, SCU-RAT LD50 525 mg kg-1Oxford University Chemical Safety Data (No longer updated)More details

  • Safety:

    GHS07BiosynthW-105461

    H302BiosynthW-105461

    Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated)More details

    WarningBiosynthW-105461

• Gas Chromatography

  • Retention Index (Kovats):

    1652 (estimated with error: 89)NIST Spectramainlib_250606, replib_335450, replib_10226, replib_221058, replib_246239, replib_312855

    1785 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 57534; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Maurer, H. H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 530, 1990, 307-326.)NIST Spectranist ri

    1758 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column diameter: 0. 22 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 57534; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0. 25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M. D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.)NIST Spectranist ri

    1764 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column diameter: 0. 53 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 57534; Active phase: BP-1; Carrier gas: N2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M. D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.)NIST Spectranist ri

    1752 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 300 C; End time: 12 min; Start time: 2 min; CAS no: 57534; Active phase: SE-30; Carrier gas: He; Phase thickness: 0. 45 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J. P.; de Zeeuw, R. A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.)NIST Spectranist ri

    1762 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 57534; Active phase: SE-30; Phase thickness: 1. 14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J. P.; de Zeeuw, R. A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.)NIST Spectranist ri

    1800 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 57534; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V. J.; Stenhouse, A. M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79., Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 57534; Active phase: OV-1; Data type: Kovats RI; Authors: Berninger, H.; Moller, M. R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305.)NIST Spectranist ri

    1790 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 57534; Active phase: SE-30; Data type: Kovats RI; Authors: Moffat, A. C.; Stead, A. H.; Smalldon, K. W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.)NIST Spectranist ri

  • Retention Index (Lee):

    301. 69 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Capillary; CAS no: 57534; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W. P.; Ross, B.; Isensee, R. K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.)NIST Spectranist ri

    304. 55 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Capillary; CAS no: 57534; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W. P.; Ross, B.; Isensee, R. K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.)NIST Spectranist ri

  • Retention Index (Normal Alkane):

    1771 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 57534; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.)NIST Spectranist ri

    1750 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 53 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 130 C; End T: 230 C; CAS no: 57534; Active phase: DB-1; Carrier gas: He; Phase thickness: 2. 65 um; Data type: Normal alkane RI; Authors: Anderson, W. H.; Fuller, D. C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 11, 1987, 198-204.)NIST Spectranist ri

    1758 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 57534; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Sharp, M. E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.)NIST Spectranist ri

    1810 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2. 5 K/min; Start T: 120 C; End T: 200 C; CAS no: 57534; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192., Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2. 5 K/min; Start T: 120 C; End T: 200 C; CAS no: 57534; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.)NIST Spectranist ri

    1796 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Other; CAS no: 57534; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R. E.; Moffat, A. C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.)NIST Spectranist ri

    1785 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 57534; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; Data type: Normal alkane RI; Authors: Peel, H. W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1975, 69-74., Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 57534; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Data type: Normal alkane RI; Authors: Peel, H. W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74.)NIST Spectranist ri

    1830 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 57534; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; Data type: Normal alkane RI; Authors: Peel, H. W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1975, 69-74., Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 57534; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Data type: Normal alkane RI; Authors: Peel, H. W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74.)NIST Spectranist ri

    1826 (Program type: Complex; Column… (show more)class: Semi-standard non-polar; Column diameter: 0. 20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (0. 5 min) ^ 99 0C/min -> 100 0C (1 min) ^ 15 0C/min -> 280 0C (20 min); CAS no: 57534; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0. 33 um; Data type: Normal alkane RI; Authors: Grigoriev, A. M.; Savchuk, S. A., Correlation of the parameters of screening libraries of the gas-chromatographic retention data, Rus. J. Anal. Chem. (Engl. Transl.), 65(4), 2010, 388-397, In original 400-409.)NIST Spectranist ri

    1832 (Program type: Complex; Column… (show more)class: Semi-standard non-polar; Column diameter: 0. 20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (0. 5 min) ^ 99 0C/min -> 100 0C (1 min) ^ 15 0C/min -> 280 0C (20 min); CAS no: 57534; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0. 33 um; Data type: Normal alkane RI; Authors: Grigoriev, A. M.; Savchuk, S. A., Correlation of the parameters of screening libraries of the gas-chromatographic retention data, Rus. J. Anal. Chem. (Engl. Transl.), 65(4), 2010, 388-397, In original 400-409.)NIST Spectranist ri

    1802. 5 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 12. 5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6. 5 min; Start time: 1 min; CAS no: 57534; Active phase: Ultra-2; Phase thickness: 0. 5 um; Data type: Normal alkane RI; Authors: Watts, V. W.; Simonick, T. F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.)NIST Spectranist ri

  • Retention Index (Linear):

    1784 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 57534; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1. 0 um; Data type: Linear RI; Authors: Christ, D. W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.)NIST Spectranist ri

    1762 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 57534; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Perrigo, B. J.; Ballantyne, D. J.; Peel, H. W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 57534; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Perrigo, B. J.; Peel, H. W.; Ballantyne, D. J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.)NIST Spectranist ri

    1758 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 1 min; CAS no: 57534; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0. 33 um; Data type: Linear RI; Authors: Newton, B.; Foery, R. F., Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology, J. Anal. Toxicol., 8, 1984, 129-134.)NIST Spectranist ri

    1780 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 1. 8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 57534; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B. J.; Peel, H. W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.)NIST Spectranist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 0. 98Log Kow (Exper. database match) = 0. 70Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 282. 95 (Adapted Stein & Brown method)Melting Pt (deg C): 46. 59 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 000792 (Modified Grain method)MP (exp database): 105 deg CSubcooled liquid VP: 0. 0048 mm Hg (25 deg C, Mod-Grain method)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 8877log Kow used: 0. 70 (expkow database)no-melting pt equation usedWater Sol (Exper. database match) = 4700 mg/L (25 deg C)Exper. Ref: YALKOWSKY, SH & DANNENFELSER, RM (1992)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 9764. 7 mg/LWat Sol (Exper. database match) = 4700. 00Exper. Ref: YALKOWSKY, SH & DANNENFELSER, RM (1992)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: EstersHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 85E-010 atm-m3/moleGroup Method: IncompleteHenrys LC [VP/WSol estimate using EPI values]: 2. 562E-008 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 0. 70 (exp database)Log Kaw used: -8. 121 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 8. 821Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 6188Biowin2 (Non-Linear Model) : 0. 5511Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4113 (weeks-months)Biowin4 (Primary Survey Model) : 3. 7667 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 2420Biowin6 (MITI Non-Linear Model): 0. 3140Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 4467Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 0. 64 Pa (0. 0048 mm Hg)Log Koa (Koawin est ): 8. 821Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4. 69E-006 Octanol/air (Koa) model: 0. 000163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 000169 Mackay model : 0. 000375 Octanol/air (Koa) model: 0. 0128 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19. 3251 E-12 cm3/molecule-secHalf-Life = 0. 553 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 6. 642 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 000272 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 173. 4Log Koc: 2. 239 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Total Kb for pH > 8 at 25 deg C : 1. 320E-004 L/mol-secKb Half-Life at pH 8: 166. 327 years Kb Half-Life at pH 7: 1663. 267 years Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 0. 500 (BCF = 3. 162)log Kow used: 0. 70 (expkow database)Volatilization from Water: Henry LC: 1. 85E-010 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 4. 675E+006 hours (1. 948E+005 days)Half-Life from Model Lake : 5. 1E+007 hours (2. 125E+006 days)Removal In Wastewater Treatment: Total removal: 1. 87 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 77 percentTotal to Air: 0. 00 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 00248 13. 3 1000 Water 43. 3 900 1000 Soil 56. 6 1. 8e+003 1000 Sediment 0. 0873 8. 1e+003 0 Persistence Time: 1. 01e+003 hr 

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