ChemSpider 2D Image | Methylhippuric acid | C10H11NO3

Methylhippuric acid

  • Molecular FormulaC10H11NO3
  • Average mass193.199 Da
  • Monoisotopic mass193.073898 Da
  • ChemSpider ID13907

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Methylhippuric acid
(Benzoylamino)acétate de méthyle
1205-08-9 [RN]
Glycine, N-benzoyl-, methyl ester [ACD/Index Name]
Methyl (benzoylamino)acetate
methyl 2-(benzoylamino)acetate
Methyl benzoylglycinate
Methyl hippurate
Methyl N-benzoylglycinate [ACD/IUPAC Name]
Methyl-(benzoylamino)acetat
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0563/0026020 [DBID]
BAS 00238830 [DBID]
CCRIS 4693 [DBID]
Enamine_005885 [DBID]
ZINC00050188 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1659 (estimated with error: 89) NIST Spectra mainlib_332832, replib_63228, replib_194691
    • Retention Index (Normal Alkane):

      1675 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1205089; 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 Spectra nist ri
      1650 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 275 C; Start time: 7 min; CAS no: 1205089; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Pinkston, D.; Spiteller, G.; von Henning, H.; Matthaei, D., High-resolution gas chromatography-mass spectrometry of the methyl esters of organic acids from uremic hemofiltrates, J. Chromatogr., 223, 1981, 1-19., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 1205089; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri
    • Retention Index (Linear):

      1646 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; CAS no: 1205089; Active phase: OV-1; Carrier gas: N2; Substrate: Anakrom; Data type: Linear RI; Authors: Ramsdell, H.S.; Tanaka, K., Gas chromatographic studies of twenty metabolically important acylglycines, Clin. Chim. Acta, 74, 1977, 109-114.) NIST Spectra nist ri
      1715.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1205089; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1720.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1205089; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1722.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1205089; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 382.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.1±23.2 °C
Index of Refraction: 1.525
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 66.90
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 66.90
Polar Surface Area: 55 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 166.3±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.74
    Log Kow (Exper. database match) =  0.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    Subcooled liquid VP: 9.87E-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):  9445
       log Kow used: 0.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.7e+004 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23686 mg/L
    Wat Sol (Exper. database match) =  17000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (exp database)
  Log Kaw used:  -8.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1680
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8802  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0083  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6986
   Biowin6 (MITI Non-Linear Model):   0.7908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1275
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0132 Pa (9.87E-005 mm Hg)
  Log Koa (Koawin est  ): 8.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.000172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00817 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6822 E-12 cm3/molecule-sec
      Half-Life =     1.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.35
      Log Koc:  1.572 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.217E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.181  days   
  Kb Half-Life at pH 7:       0.991  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (expkow database)

 Volatilization from Water:
    Henry LC:  2.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.523E+006  hours   (1.468E+005 days)
    Half-Life from Model Lake : 3.843E+007  hours   (1.601E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total 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       0.00529         29.6         1000       
   Water     35.9            360          1000       
   Soil      64              720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr




                    

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