Benzenepropanoic acid, ?,4-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester c18h34o4si3 structure

Contents

• Retention Index (Linear):

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

• Gas Chromatography

  • Retention Index (Kovats):

    1886 (estimated with error: 89)NIST Spectramainlib_292706, replib_16966

  • Retention Index (Normal Alkane):

    1935 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 27750670; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Lee, B. Y.; Yanamandra, K.; Thurmon, T. F., Quantitative estimation of organic analytes with a capillary column, Am. Clin. Lab., , 2002, 30-34.)NIST Spectranist ri

    1923 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 280 C; Start time: 10 min; CAS no: 27750670; Active phase: HP-5; Carrier gas: He; Phase thickness: 0. 52 um; Data type: Normal alkane RI; Authors: Richards, M.; Wong, Y. S.; Tan, W. C.; Tan, I. K.; Ng, T. L., Profiling urinary organic acids for the diagnosis of inborn errors of metabolism by GC/MS, Bull. Sing. N. I. Chem., 20, 1992, 135-143.)NIST Spectranist ri

  • Retention Index (Linear):

    1928 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 15 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 90 C; End T: 270 C; End time: 7 min; Start time: 1 min; CAS no: 27750670; Active phase: CP Sil 5 CB; Phase thickness: 0. 12 um; Data type: Linear RI; Authors: Halket, J. N.; Przyborowska, A.; Stein, S. E.; Mallard, W. G.; Down, S.; Chalmers, R., Deconvolution gas chromatography / mass spectrometry of urinary organic acids – potential for pattern recognition and automated identification of metabolic disorders, Rapid Commun. Mass spectrom., 13, 1999, 279-284.)NIST Spectranist ri

    1907 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 290 C; CAS no: 27750670; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Hoffmann, G.; Aramaki, S.; Blum-Hoffmann, E.; Nyhan, W. L.; Sweetman, L., Quantitative analysis for organic acids in biological samples: batch isolation followed by gas chromatographic-mass spectrometric analysis, Clin. Chem., 35(4), 1989, 587-595.)NIST Spectranist ri

    1910 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 22 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 27750670; Active phase: OV-1; Carrier gas: He; Phase thickness: 0. 17 um; Data type: Linear RI; Authors: Lefevere, M. F.; Verhaeghe, B. J.; Declerck, D. H.; Van Bocxlaer, J. F.; De Leenheer, A. P.; De Sagher, R. M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.)NIST Spectranist ri

    1908 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 280 C; End time: 5 min; Start time: 0. 5 min; CAS no: 27750670; Active phase: CP Sil 5 CB; Carrier gas: N2; Data type: Linear RI; Authors: Wurth, C.; Kumps, A.; Mardens, Y., Urinary organic acids: Retention indices on two capillary gas chromatography columns, J. Chromatogr., 491, 1989, 186-192.)NIST Spectranist ri

    1906 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Capillary; CAS no: 27750670; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Tsai, M. Y.; Oliphant, C.; Josephson, M. W., Identification of Metabolites Diagnostic for Organic Acidurias by Simultaneous Dual-Column Capillary Gas Chromatography, J. Chromatogr., 341, 1985, 1-10.)NIST Spectranist ri

    1909 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 1. 8 m; Column type: Packed; Heat rate: 28 K/min; Start T: 70 C; End T: 290 C; Start time: . 5 min; CAS no: 27750670; Active phase: OV-1; Carrier gas: N2; Substrate: 100-120 mesh; Data type: Linear RI; Authors: Tanaka, K.; Hine, D. G.; West-Dull, A.; Lynn, T. B., Gas-chromatographic method of analysis for urinary organic acids. I. Retention indices of 155 metabolically important compounds, Clin. Chem., 26(13), 1980, 1839-1846.)NIST Spectranist ri

    1912 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; End T: 240 C; CAS no: 27750670; Active phase: OV-1; Carrier gas: N2; Substrate: Supelcoport; Data type: Linear RI; Authors: Mattsson, M.; Petersson, G., Reference GLC Data for the Analysis of Phenolic Compounds as Trimethylsilyl Derivatives, J. Chromatogr. Sci., 15, 1977, 546-554., Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 325 C; CAS no: 27750670; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Linear RI; Authors: Butts, W. C., Two-Column Gas Chromatography of Trimethylsilyl Derivatives of Biochemically Significant Compounds, Anal. Biochemistry, 46, 1972, 187-199.)NIST Spectranist ri

    1919 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 300 C; End time: 15 min; Start time: 1 min; CAS no: 27750670; Active phase: DB-5; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias, J. Chromatogr. B, 746, 2000, 63-73., Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 27750670; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kimura, M.; Yamamoto, T.; Yamaguchi, S., Automated metabolic profiling and interpretation of GC/MS data for organic acidemia screening: a personal computer-based system, Tohoku J. Exp. Med., 188, 1999, 317-334.)NIST Spectranist ri

    1894 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 290 C; End time: 15 min; Start time: 5 min; CAS no: 27750670; Active phase: HP-5; Carrier gas: He; Phase thickness: 0. 52 um; Data type: Linear RI; Authors: Antoshechkin, A. G.; Golovkin, A. B.; Maximova, L. A.; Bakharev, V. A., Screening of amniotic fluid metabolites by gas chromatography-mass spectrometry, J. Chromatogr., 489, 1989, 353-358.)NIST Spectranist ri

    1920 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 27750670; Active phase: SE-52; Carrier gas: He; Phase thickness: 0. 52 um; Data type: Linear RI; Authors: Lefevere, M. F.; Verhaeghe, B. J.; Declerck, D. H.; Van Bocxlaer, J. F.; De Leenheer, A. P.; De Sagher, R. M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.)NIST Spectranist ri

    1921 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; CAS no: 27750670; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0. 52 um; Data type: Linear RI; Authors: Tuchman, M.; Bowers, L. D.; Fregien, K. D.; Crippin, P. J.; Krivit, W., Capillary Gas Chromatographic Separation of Urinary Organic Acids. Retention Indices of 101 Urinary Acids on a 5% Phenylmethyl Silicone Capillary Column, J. Chromatogr. Sci., 22, 1984, 198-202.)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) = 7. 14Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 356. 22 (Adapted Stein & Brown method)Melting Pt (deg C): 98. 83 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 1. 8E-005 (Modified Grain method)Subcooled liquid VP: 9. 39E-005 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): 0. 002502log Kow used: 7. 14 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 32. 951 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: EstersSilanes (alkoxy)Henrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 6. 09E-004 atm-m3/moleGroup Method: IncompleteHenrys LC [VP/WSol estimate using EPI values]: 3. 774E-003 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 7. 14 (KowWin est)Log Kaw used: -1. 604 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 8. 744Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 6124Biowin2 (Non-Linear Model) : 0. 1114Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 2432 (months )Biowin4 (Primary Survey Model) : 3. 2039 (weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0. 5439Biowin6 (MITI Non-Linear Model): 0. 0002Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 5494Ready 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. 0125 Pa (9. 39E-005 mm Hg)Log Koa (Koawin est ): 8. 744Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0. 00024 Octanol/air (Koa) model: 0. 000136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 00858 Mackay model : 0. 0188 Octanol/air (Koa) model: 0. 0108 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33. 2062 E-12 cm3/molecule-secHalf-Life = 0. 322 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 865 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 0137 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 2. 237E+005Log Koc: 5. 350 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 4. 621 (BCF = 4. 182e+004)log Kow used: 7. 14 (estimated)Volatilization from Water: Henry LC: 0. 000609 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 3. 957 hoursHalf-Life from Model Lake : 210. 6 hours (8. 775 days)Removal In Wastewater Treatment: Total removal: 93. 90 percentTotal biodegradation: 0. 78 percentTotal sludge adsorption: 93. 09 percentTotal to Air: 0. 04 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 077 7. 73 1000 Water 1. 51 1. 44e+003 1000 Soil 31 2. 88e+003 1000 Sediment 67. 4 1. 3e+004 0 Persistence Time: 4. 48e+003 hr 

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