ChemSpider 2D Image | 3,6-Dihydroxytetrahydrofuro[3,2-b]furan-2,5-dione | C6H6O6

3,6-Dihydroxytetrahydrofuro[3,2-b]furan-2,5-dione

  • Molecular FormulaC6H6O6
  • Average mass174.108 Da
  • Monoisotopic mass174.016434 Da
  • ChemSpider ID121413

More details:

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

3,6-Dihydroxytetrahydrofuro[3,2-b]furan-2,5-dion [German] [ACD/IUPAC Name]
3,6-Dihydroxytetrahydrofuro[3,2-b]furan-2,5-dione [ACD/IUPAC Name]
3,6-Dihydroxytétrahydrofuro[3,2-b]furane-2,5-dione [French] [ACD/IUPAC Name]
18404-63-2 [RN]
2900-01-8 [RN]

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

NCI60_000741 [DBID]
NSC133611 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 558.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 244.5±23.6 °C
Index of Refraction: 1.621
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.79
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.79
ACD/LogD (pH 7.4): -2.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.79
Polar Surface Area: 93 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 96.1±3.0 dyne/cm
Molar Volume: 92.0±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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.74E-007 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: -2.49 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.56e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  55600.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.651E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -3.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3305
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4148  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3134  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2537
   Biowin6 (MITI Non-Linear Model):   0.9798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6031
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 1.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  7.41E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  5.93E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4410 E-12 cm3/molecule-sec
      Half-Life =     1.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      296.2  hours   (12.34 days)
    Half-Life from Model Lake :       3342  hours   (139.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            34.5         1000       
   Water     38.1            208          1000       
   Soil      59.7            416          1000       
   Sediment  0.0658          1.87e+003    0          
     Persistence Time: 302 hr

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