ChemSpider 2D Image | ethyl 2-oxo-2-(2-oxooxolan-3-yl)acetate | C8H10O5

ethyl 2-oxo-2-(2-oxooxolan-3-yl)acetate

  • Molecular FormulaC8H10O5
  • Average mass186.162 Da
  • Monoisotopic mass186.052826 Da
  • ChemSpider ID8782948

More details:

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

3-Furanacetic acid, tetrahydro-α,2-dioxo-, ethyl ester [ACD/Index Name]
42564-36-3 [RN]
ethyl 2-oxo-2-(2-oxooxolan-3-yl)acetate
Ethyl oxo(2-oxotetrahydro-3-furanyl)acetate [ACD/IUPAC Name]
Ethyl-oxo(2-oxotetrahydro-3-furanyl)acetat [German] [ACD/IUPAC Name]
Oxo(2-oxotétrahydro-3-furanyl)acétate d'éthyle [French] [ACD/IUPAC Name]
[42564-36-3] [RN]
3-Furanacetic acid, tetrahydro-??,2-dioxo-, ethyl ester
ethyl 2-oxo-2-(2-oxotetrahydrofuran-3-yl)acetate
ETHYL-2-OXO-2-(2-OXOTETRAHYDROFURAN-3-YL)ACETATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 355.6±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 161.4±24.9 °C
    Index of Refraction: 1.473
    Molar Refractivity: 40.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.07
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.67
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.48
    Polar Surface Area: 70 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 144.0±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) =  -1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000387  (Modified Grain method)
    Subcooled liquid VP: 0.000908 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):  1e+006
       log Kow used: -1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.480E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.68  (KowWin est)
  Log Kaw used:  -7.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0073
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0682  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0371  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9475
   Biowin6 (MITI Non-Linear Model):   0.9446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9256
 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):  0.121 Pa (0.000908 mm Hg)
  Log Koa (Koawin est  ): 5.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-005 
       Octanol/air (Koa) model:  9.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000894 
       Mackay model           :  0.00198 
       Octanol/air (Koa) model:  7.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0606 E-12 cm3/molecule-sec
      Half-Life =     1.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00144 (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]:
    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: -1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.193E+005  hours   (2.58E+004 days)
    Half-Life from Model Lake : 6.756E+006  hours   (2.815E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0302          42.4         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 576 hr

    Click to predict properties on the Chemicalize site


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