ChemSpider 2D Image | hexahydrofuro[3,4-c]furan-1,4-dione | C6H6O4

hexahydrofuro[3,4-c]furan-1,4-dione

  • Molecular FormulaC6H6O4
  • Average mass142.109 Da
  • Monoisotopic mass142.026611 Da
  • ChemSpider ID243155

More details:

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

1H,4H-Furo[3,4-c]furan-1,4-dione, tetrahydro- [ACD/Index Name]
hexahydrofuro[3,4-c]furan-1,4-dione
Tetrahydro-1H,4H-furo[3,4-c]furan-1,4-dion [German] [ACD/IUPAC Name]
Tetrahydro-1H,4H-furo[3,4-c]furan-1,4-dione [ACD/IUPAC Name]
Tétrahydro-1H,4H-furo[3,4-c]furane-1,4-dione [French] [ACD/IUPAC Name]
tetrahydrofuro[3,4-c]furan-1,4-dione
1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
3,3A,6,6A-TETRAHYDROFURO[3,4-C]FURAN-1,4-DIONE
5653-81-6 [RN]
5696-20-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS051059 [DBID]
AIDS-051059 [DBID]
NSC124007 [DBID]
NSC693434 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 455.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 259.9±27.1 °C
    Index of Refraction: 1.507
    Molar Refractivity: 29.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.95
    ACD/LogD (pH 5.5): -0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.69
    ACD/LogD (pH 7.4): -0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.69
    Polar Surface Area: 53 Å2
    Polarizability: 11.6±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 98.0±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) =  -2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000978  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   1.86E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.42  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0282
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1655  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0412
   Biowin6 (MITI Non-Linear Model):   0.9715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0187
 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):  0.13 Pa (0.000978 mm Hg)
  Log Koa (Koawin est  ): 2.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  2.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00083 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  1.69E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0981 E-12 cm3/molecule-sec
      Half-Life =     3.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00133 (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: -2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.752E+005  hours   (1.564E+004 days)
    Half-Life from Model Lake : 4.094E+006  hours   (1.706E+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       0.0436          82.8         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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