4-phenylbutyric acid c10h12o2 structure

Contents

• Retention Index (Linear):

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

• Experimental Physico-chemical Properties

  • Experimental Melting Point:

    49-53 °CSynQuest

    52 °CTCIP0643

    49-53 °CAlfa Aesar

    48 °CMolMall

    48-51 °CMerck Millipore3618, 820986

    48 °CJean-Claude Bradley Open Melting Point Dataset13010

    52 °CJean-Claude Bradley Open Melting Point Dataset21645, 27702

    51 °CJean-Claude Bradley Open Melting Point Dataset5557

    49-53 °CAlfa AesarA18115

    49-53 °CSynQuest62405, 2621-1-X9

    50 °CBiosynthQ-200508

    48 °CMolMall18169

    48 °CLabNetworkLN00196776

  • Experimental Boiling Point:

    165 deg C / 10 mm (340. 371 °C / 760 mmHg)Alfa Aesar

    165 °C / 10 mm (340. 371 °C / 760 mmHg)Alfa AesarA18115

    165 °C / 10 mmHg (340. 371 °C / 760 mmHg)SynQuest62405, 2621-1-X9

  • Experimental LogP:

    2. 419Vitas-MSTL164372

    2. 42Egon Willighagenhttp://dx. doi. org/10. 1021/ci050282s

  • Experimental Flash Point:

    110 °CAlfa Aesar

    110 °CAlfa Aesar

    113 °CBiosynthQ-200508

    110 °F (43. 3333 °C)Alfa AesarA18115

    113 °CSynQuest62405, 2621-1-X9

    230 °CLabNetworkLN00196776

  • Experimental Gravity:

    113 g/mLBiosynthQ-200508

• Predicted Physico-chemical Properties

  • Predicted Melting Point:

    52 °CTCI

    52 °CTCIP0643

• Miscellaneous

  • Appearance:

    White CrystalNovochemy[NC-01213]

  • Safety:

    20/21/36/37/39Novochemy[NC-01213]

    26-37Alfa AesarA18115

    36/37/38Alfa AesarA18115

    36/37/38Novochemy[NC-01213]

    GHS07BiosynthQ-200508

    GHS07; GHS09Novochemy[NC-01213]

    H304; H332; H403Novochemy[NC-01213]

    H315; H319; H335BiosynthQ-200508

    H315-H319-H335Alfa AesarA18115

    IrritantSynQuest2621-1-X9, 62405

    P261; P280; P302+P352; P304+P340; P305+P351+P338; P312BiosynthQ-200508

    P261-P280-P305+P351+P338-P304+P340-P405-P501aAlfa AesarA18115

    P332+P313; P305+P351+P338Novochemy[NC-01213]

    R52/53Novochemy[NC-01213]

    WarningAlfa AesarA18115

    WarningBiosynthQ-200508

    WarningNovochemy[NC-01213]

    WARNING: Irritates lungs, eyes, skinAlfa AesarA18115

  • Therapeutical Effect:

    antiinflammatoryMicrosource[00306001]

  • Drug Status:

    experimentalMicrosource[00306001]

  • Compound Source:

    syntheticMicrosource[00306001]

• Gas Chromatography

  • Retention Index (Kovats):

    1448 (estimated with error: 51)NIST Spectramainlib_232280, replib_6067, replib_135631, replib_151674

  • Retention Index (Lee):

    244. 61 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Capillary; CAS no: 1821121; 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):

    1408. 9 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 1821121; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A. R.; Ignatchenko, E. S.; Barcock, R. A.; Lobanov, V. S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.)NIST Spectranist ri

  • Retention Index (Linear):

    1417 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 3. 05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 1821121; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C. T.; Ding, S. F.; Hua, R. L.; Yang, Z. C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.)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) = 2. 78Log Kow (Exper. database match) = 2. 42Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 298. 00 (Adapted Stein & Brown method)Melting Pt (deg C): 79. 00 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 00187 (Modified Grain method)MP (exp database): 52 deg CBP (exp database): 290 deg CSubcooled liquid VP: 0. 00331 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): 1394log Kow used: 2. 42 (expkow database)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 653. 21 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral Organics-acidHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 7. 79E-008 atm-m3/moleGroup Method: 1. 23E-008 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 2. 898E-007 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 2. 42 (exp database)Log Kaw used: -5. 497 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 7. 917Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 9248Biowin2 (Non-Linear Model) : 0. 9758Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3. 1481 (weeks )Biowin4 (Primary Survey Model) : 3. 9328 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 4890Biowin6 (MITI Non-Linear Model): 0. 5634Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 6941Ready 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. 441 Pa (0. 00331 mm Hg)Log Koa (Koawin est ): 7. 917Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 8E-006 Octanol/air (Koa) model: 2. 03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 000245 Mackay model : 0. 000544 Octanol/air (Koa) model: 0. 00162 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8. 7886 E-12 cm3/molecule-secHalf-Life = 1. 217 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 14. 604 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 000394 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 89. 07Log Koc: 1. 950 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 = 0. 500 (BCF = 3. 162)log Kow used: 2. 42 (expkow database)Volatilization from Water: Henry LC: 1. 23E-008 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 6. 1E+004 hours (2542 days)Half-Life from Model Lake : 6. 655E+005 hours (2. 773E+004 days)Removal In Wastewater Treatment: Total removal: 2. 89 percentTotal biodegradation: 0. 10 percentTotal sludge adsorption: 2. 79 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. 201 29. 2 1000 Water 19. 9 360 1000 Soil 79. 8 720 1000 Sediment 0. 122 3. 24e+003 0 Persistence Time: 705 hr 

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