ChemSpider 2D Image | 3,4-Dihydroxydihydro-2,5-furandione | C4H4O5

3,4-Dihydroxydihydro-2,5-furandione

  • Molecular FormulaC4H4O5
  • Average mass132.072 Da
  • Monoisotopic mass132.005875 Da
  • ChemSpider ID9564308

More details:






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

2,5-Furandione, dihydro-3,4-dihydroxy- [ACD/Index Name]
3,4-Dihydroxydihydro-2,5-furandion [German] [ACD/IUPAC Name]
3,4-Dihydroxydihydro-2,5-furandione [ACD/IUPAC Name]
3,4-Dihydroxydihydro-2,5-furanedione [French] [ACD/IUPAC Name]
3019-59-8 [RN]
Dihydro-3,4-dihydroxy-2,5-furandione
tartaric anhydride

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 400.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 186.4±22.2 °C
Index of Refraction: 1.622
Molar Refractivity: 23.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.23
ACD/LogD (pH 5.5): -2.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.69
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.69
Polar Surface Area: 84 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 120.7±3.0 dyne/cm
Molar Volume: 66.7±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) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000327  (Modified Grain method)
    Subcooled liquid VP: 0.000435 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):  3.303e+005
       log Kow used: -0.66 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -1.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0021
   Biowin2 (Non-Linear Model)     :   0.9667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2272  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9161  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6664
   Biowin6 (MITI Non-Linear Model):   0.6135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1805
 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):  0.058 Pa (0.000435 mm Hg)
  Log Koa (Koawin est  ): 1.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-005 
       Octanol/air (Koa) model:  3.43E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00186 
       Mackay model           :  0.00412 
       Octanol/air (Koa) model:  2.74E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5940 E-12 cm3/molecule-sec
      Half-Life =     2.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000383 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.929  hours
    Half-Life from Model Lake :      128.3  hours   (5.347 days)

 Removal In Wastewater Treatment:
    Total removal:              16.40  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.53  percent
    Total to Air:               14.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.2            71.4         1000       
   Water     50.5            360          1000       
   Soil      28.2            720          1000       
   Sediment  0.0926          3.24e+003    0          
     Persistence Time: 169 hr




                    

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