ChemSpider 2D Image | 4-(Hydroxymethyl)-2(5H)-furanone | C5H6O3

4-(Hydroxymethyl)-2(5H)-furanone

  • Molecular FormulaC5H6O3
  • Average mass114.099 Da
  • Monoisotopic mass114.031693 Da
  • ChemSpider ID138772

More details:

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

2(5H)-Furanone, 4-(hydroxymethyl)- [ACD/Index Name]
4-(Hydroxymethyl)-2(5H)-furanon [German] [ACD/IUPAC Name]
4-(Hydroxymethyl)-2(5H)-furanone [ACD/IUPAC Name]
4-(Hydroxyméthyl)-2(5H)-furanone [French] [ACD/IUPAC Name]
4-(hydroxymethyl)furan-2(5H)-one
80904-75-2 [RN]
(2h)-4-hydroxy-methylfuranone
2(5H)-Furanone,4-(hydroxymethyl)-
3-(hydroxymethyl)-2H-furan-5-one
4-(hydroxymethyl)-2,5-dihydrofuran-2-one
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 350.9±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±6.0 kJ/mol
    Flash Point: 175.6±13.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 26.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.80
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.89
    ACD/LogD (pH 7.4): -0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.89
    Polar Surface Area: 47 Å2
    Polarizability: 10.3±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 86.1±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) =  -1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00107  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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: -1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6991e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-009  atm-m3/mole
   Group Method:   4.55E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (KowWin est)
  Log Kaw used:  -6.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0261
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2472  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9529
   Biowin6 (MITI Non-Linear Model):   0.9670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9732
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 5.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  7.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  6.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7804 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00118 (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: -1.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.375E+006  hours   (5.727E+004 days)
    Half-Life from Model Lake : 1.499E+007  hours   (6.248E+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       0.0104          2.47         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 567 hr

    Click to predict properties on the Chemicalize site


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