ChemSpider 2D Image | Methyl 2,5-dioxo-2,5-dihydro-3-furancarboxylate | C6H4O5

Methyl 2,5-dioxo-2,5-dihydro-3-furancarboxylate

  • Molecular FormulaC6H4O5
  • Average mass156.093 Da
  • Monoisotopic mass156.005875 Da
  • ChemSpider ID9172466

More details:

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

2,5-Dioxo-2,5-dihydro-3-furanecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Furancarboxylic acid, 2,5-dihydro-2,5-dioxo-, methyl ester [ACD/Index Name]
Methyl 2,5-dioxo-2,5-dihydro-3-furancarboxylate [ACD/IUPAC Name]
Methyl-2,5-dioxo-2,5-dihydro-3-furancarboxylat [German] [ACD/IUPAC Name]
69327-00-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 282.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 125.9±25.4 °C
Index of Refraction: 1.519
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.56
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.56
Polar Surface Area: 70 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 101.7±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0476  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6531
       log Kow used: 1.22 (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:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -6.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9944  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5981
   Biowin6 (MITI Non-Linear Model):   0.6256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8548
 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):  6.08 Pa (0.0456 mm Hg)
  Log Koa (Koawin est  ): 7.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-007 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-005 
       Mackay model           :  3.95E-005 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9434 E-12 cm3/molecule-sec
      Half-Life =     2.712 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.86E-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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.236 (BCF = 1.722)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+005  hours   (5175 days)
    Half-Life from Model Lake : 1.355E+006  hours   (5.646E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.124           46           1000       
   Water     32.8            360          1000       
   Soil      67              720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 612 hr

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