ChemSpider 2D Image | Diethyl Oxalacetate | C8H12O5

Diethyl Oxalacetate

  • Molecular FormulaC8H12O5
  • Average mass188.178 Da
  • Monoisotopic mass188.068466 Da
  • ChemSpider ID60310

More details:

Featured data source
The Merck Index Online

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

1,4-diethyl 2-oxobutanedioate
108-56-5 [RN]
203-594-1 [EINECS]
2-Oxosuccinate de diéthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-oxo-, diethyl ester [ACD/Index Name]
Butanedioic acid, oxo-, diethyl ester
Diethyl 2-oxosuccinate [ACD/IUPAC Name]
Diethyl Oxalacetate
Diethyl-2-oxobutandioat
Diethyl-2-oxosuccinat [German] [ACD/IUPAC Name]
More...

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

15S56468G7 [DBID]
AI3-11632 [DBID]
bmse000148 [DBID]
CCRIS 4693 [DBID]
NSC 68476 [DBID]
NSC126906 [DBID]
NSC68476 [DBID]
UNII:15S56468G7 [DBID]
UNII-15S56468G7 [DBID]
ZINC01695131 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 254.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 106.4±22.7 °C
Index of Refraction: 1.432
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.07
ACD/KOC (pH 5.5): 58.48
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 47.23
Polar Surface Area: 70 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 164.7±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0999  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  132 @ 24 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.179e+005
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -6.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0637  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0342  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9888
   Biowin6 (MITI Non-Linear Model):   0.9649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0986
 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):  12.5 Pa (0.0936 mm Hg)
  Log Koa (Koawin est  ): 6.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-007 
       Octanol/air (Koa) model:  7.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.68E-006 
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  6.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5405 E-12 cm3/molecule-sec
      Half-Life =     3.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.741E+005  hours   (1.142E+004 days)
    Half-Life from Model Lake :  2.99E+006  hours   (1.246E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0682          72.5         1000       
   Water     38.9            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 575 hr

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