ChemSpider 2D Image | tert-Butyl ethyl oxalate | C8H14O4

tert-Butyl ethyl oxalate

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID11496993

More details:

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

50624-94-7 [RN]
Ethanedioic acid, 1,1-dimethylethyl ethyl ester [ACD/Index Name]
Ethyl 2-methyl-2-propanyl oxalate [ACD/IUPAC Name]
Ethyl-2-methyl-2-propanyloxalat [German] [ACD/IUPAC Name]
Oxalate d'éthyle et de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl ethyl oxalate
[50624-94-7] [RN]
ACETIC ACID 2-[(1 1-DIMETHYLETHYL)DIOXY]-2-OXO- ETHYL ESTER
Chemistry 4790
Ethanedioic acid, 1-(1,1-dimethylethyl) 2-ethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 199.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 75.3±18.8 °C
    Index of Refraction: 1.422
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.60
    ACD/KOC (pH 5.5): 148.66
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.60
    ACD/KOC (pH 7.4): 148.66
    Polar Surface Area: 53 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 30.8±3.0 dyne/cm
    Molar Volume: 167.6±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4778
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17470 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.067E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -3.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8290
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0000
   Biowin6 (MITI Non-Linear Model):   0.9643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5533
 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):  229 Pa (1.72 mm Hg)
  Log Koa (Koawin est  ): 4.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-008 
       Octanol/air (Koa) model:  1.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-007 
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  1.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1635 E-12 cm3/molecule-sec
      Half-Life =     4.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.92
      Log Koc:  1.076 

 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 = 0.282 (BCF = 1.916)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      102.1  hours   (4.254 days)
    Half-Life from Model Lake :       1224  hours   (51.02 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.96            119          1000       
   Water     39.5            360          1000       
   Soil      54.5            720          1000       
   Sediment  0.0852          3.24e+003    0          
     Persistence Time: 381 hr

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