ChemSpider 2D Image | methyl 4-oxooxolane-3-carboxylate | C6H8O4

methyl 4-oxooxolane-3-carboxylate

  • Molecular FormulaC6H8O4
  • Average mass144.125 Da
  • Monoisotopic mass144.042252 Da
  • ChemSpider ID11311008

More details:

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

3-Furancarboxylic acid, tetrahydro-4-oxo-, methyl ester [ACD/Index Name]
4-Oxotétrahydro-3-furanecarboxylate de méthyle [French] [ACD/IUPAC Name]
57595-23-0 [RN]
methyl 4-oxooxolane-3-carboxylate
Methyl 4-oxotetrahydro-3-furancarboxylate [ACD/IUPAC Name]
Methyl-4-oxotetrahydro-3-furancarboxylat [German] [ACD/IUPAC Name]
[57595-23-0] [RN]
3-Furancarboxylic acid,tetrahydro-4-oxo-,methyl ester
AGN-PC-002B8V
ANW-58758
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 220.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.7±3.0 kJ/mol
    Flash Point: 90.9±26.0 °C
    Index of Refraction: 1.459
    Molar Refractivity: 31.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.84
    ACD/LogD (pH 5.5): -0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.63
    ACD/LogD (pH 7.4): -0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.63
    Polar Surface Area: 53 Å2
    Polarizability: 12.3±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 113.9±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.136  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.656e+005
       log Kow used: -1.15 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.369E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -6.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5126
   Biowin2 (Non-Linear Model)     :   0.7612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9897  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8368  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7986
   Biowin6 (MITI Non-Linear Model):   0.8699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0786
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 5.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  9.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  7.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1834 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-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 :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+005  hours   (6795 days)
    Half-Life from Model Lake : 1.779E+006  hours   (7.413E+004 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       0.096           14.1         1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 558 hr

    Click to predict properties on the Chemicalize site


    Advertisement