ChemSpider 2D Image | Methyl glyoxylate | C3H4O3

Methyl glyoxylate

  • Molecular FormulaC3H4O3
  • Average mass88.062 Da
  • Monoisotopic mass88.016045 Da
  • ChemSpider ID63391

More details:

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

922-68-9 [RN]
Acetic acid, 2-oxo-, methyl ester [ACD/Index Name]
Glyoxylate de méthyle [French] [ACD/IUPAC Name]
Methyl glyoxylate [ACD/IUPAC Name]
Methylglyoxylat [German] [ACD/IUPAC Name]
[922-68-9] [RN]
213-084-0 [EINECS]
2-Oxo-acetic acid methyl ester
Acetic acid, 2-oxo-,methyl ester
Acetic acid, oxo-, methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 102.6±23.0 °C at 760 mmHg
Vapour Pressure: 33.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 31.0±19.8 °C
Index of Refraction: 1.372
Molar Refractivity: 17.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.30
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.30
Polar Surface Area: 43 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 78.9±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) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  -4.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1644
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1671  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1463  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2057
   Biowin6 (MITI Non-Linear Model):   0.9945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0509
 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):  2.44E+003 Pa (18.3 mm Hg)
  Log Koa (Koawin est  ): 3.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-009 
       Octanol/air (Koa) model:  4.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-008 
       Mackay model           :  9.84E-008 
       Octanol/air (Koa) model:  3.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4498 E-12 cm3/molecule-sec
      Half-Life =     1.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      575.7  hours   (23.99 days)
    Half-Life from Model Lake :       6359  hours   (264.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.54            47.1         1000       
   Water     45.9            360          1000       
   Soil      50.5            720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 370 hr

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