ChemSpider 2D Image | 2,3-Furandiol | C4H4O3

2,3-Furandiol

  • Molecular FormulaC4H4O3
  • Average mass100.073 Da
  • Monoisotopic mass100.016045 Da
  • ChemSpider ID10178876

More details:

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

2,3-Furandiol [German] [ACD/Index Name] [ACD/IUPAC Name]
2,3-Furandiol [ACD/Index Name] [ACD/IUPAC Name]
2,3-Furanediol [French] [ACD/IUPAC Name]
"FURAN-2,3-DIOL"
144842-16-0 [RN]
2,3-DIHYDROXYFURAN
dihydroxyfuran
Furan-2,3-diol
MFCD22370182

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

Density: 1.4±0.1 g/cm3
Boiling Point: 211.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 81.9±21.8 °C
Index of Refraction: 1.559
Molar Refractivity: 22.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.09
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.09
Polar Surface Area: 54 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 69.1±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Modified Grain method)
    Subcooled liquid VP: 0.119 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):  5.299e+004
       log Kow used: 0.40 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -8.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9315
   Biowin2 (Non-Linear Model)     :   0.9679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0908  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5593
   Biowin6 (MITI Non-Linear Model):   0.7014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8067
 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):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 9.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  0.000259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  0.0203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+007  hours   (4.193E+005 days)
    Half-Life from Model Lake : 1.098E+008  hours   (4.574E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00134         1.28         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 585 hr

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