ChemSpider 2D Image | methyl benzilate | C15H14O3

methyl benzilate

  • Molecular FormulaC15H14O3
  • Average mass242.270 Da
  • Monoisotopic mass242.094299 Da
  • ChemSpider ID59546

More details:

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

76-89-1 [RN]
Benzeneacetic acid, α-hydroxy-α-phenyl-, methyl ester
Benzeneacetic acid, α-hydroxy-α-phenyl-, methyl ester [ACD/Index Name]
benzilic acid methyl ester
Benzilic acid, methyl ester
Benzilic acid, methyl ester (8CI)
Hydroxy(diphényl)acétate de méthyle [French] [ACD/IUPAC Name]
methyl benzilate
Methyl diphenylglycolate
Methyl hydroxy(diphenyl)acetate [ACD/IUPAC Name]
More...

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

MFCD00004446 [DBID]
692D4TH3BM [DBID]
NSC 57672 [DBID]
NSC57672 [DBID]
NSC624 [DBID]
ZINC04262041 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15907
  • Gas Chromatography

    • Retention Index (Kovats):

      1924 (estimated with error: 89) NIST Spectra mainlib_134237, replib_117845, replib_288056, replib_236897, replib_273368
      1792 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 180 C; CAS no: 76891; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 80 C; CAS no: 76891; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1805 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 200 C; CAS no: 76891; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2833 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 210 C; CAS no: 76891; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2852 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 190 C; CAS no: 76891; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri

    • Retention Index (Linear):

      1853 (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: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 76891; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri
      1825 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.320 mm; Column length: 8 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 300 C; CAS no: 76891; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Sojak, L.; Perjessy, A.; Kubinec, R.; Giumanini, A.G.; Strazzolini, P., Identification of the isomers from mono- and dinitration of .alpha.-hydroxydiphenylacetic acid by capillary gas chromatography with Fourier transform infrared and mass spectrometric detection, J. Chromatogr. A, 695, 1995, 57-64.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 320.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 113.3±12.2 °C
Index of Refraction: 1.579
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.79
ACD/KOC (pH 5.5): 925.29
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.79
ACD/KOC (pH 7.4): 925.20
Polar Surface Area: 47 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 203.7±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-006  (Modified Grain method)
    MP  (exp database):  75.8 deg C
    Subcooled liquid VP: 3.92E-006 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):  1088
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  715.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.780E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8786
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4853
   Biowin6 (MITI Non-Linear Model):   0.4007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0762
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000523 Pa (3.92E-006 mm Hg)
  Log Koa (Koawin est  ): 7.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  5.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.000437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9491 E-12 cm3/molecule-sec
      Half-Life =     1.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.1
      Log Koc:  2.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.004 (BCF = 10.09)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5121  hours   (213.4 days)
    Half-Life from Model Lake :   5.6E+004  hours   (2333 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.645           28.7         1000       
   Water     23.9            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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