ChemSpider 2D Image | Dimethyl 5-oxotetrahydro-2,3-furandicarboxylate | C8H10O6

Dimethyl 5-oxotetrahydro-2,3-furandicarboxylate

  • Molecular FormulaC8H10O6
  • Average mass202.161 Da
  • Monoisotopic mass202.047745 Da
  • ChemSpider ID77599

More details:

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

16496-38-1 [RN]
240-563-1 [EINECS]
5-Oxotétrahydro-2,3-furanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-oxotetrahydro-2,3-furandicarboxylate [ACD/IUPAC Name]
Dimethyl 5-oxotetrahydrofuran-2,3-dicarboxylate (non-preferred name)
Dimethyl-5-oxotetrahydro-2,3-furandicarboxylat [German] [ACD/IUPAC Name]
Pentaric acid, 2,3-dideoxy-3-(methoxycarbonyl)-, 1,4-lactone, 5-methyl ester
2,3-DIMETHYL 5-OXOOXOLANE-2,3-DICARBOXYLATE
5-Oxotetrahydrofuran-2,3-dicarboxylic acid, dimethyl ester
dimethyl tetrahydro-5-oxofuran-2,3-dicarboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 348.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 157.4±27.9 °C
Index of Refraction: 1.468
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.38
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.38
Polar Surface Area: 79 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 151.5±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00273  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.33e+005
       log Kow used: -1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7855e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -6.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1738
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1730  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2429  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1873
   Biowin6 (MITI Non-Linear Model):   0.9828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1514
 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):  0.364 Pa (0.00273 mm Hg)
  Log Koa (Koawin est  ): 5.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-006 
       Octanol/air (Koa) model:  6.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000298 
       Mackay model           :  0.000659 
       Octanol/air (Koa) model:  4.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0029 E-12 cm3/molecule-sec
      Half-Life =     5.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.57
      Log Koc:  1.513 

 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: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+005  hours   (8419 days)
    Half-Life from Model Lake : 2.204E+006  hours   (9.185E+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       0.0961          128          1000       
   Water     39.1            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr

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