ChemSpider 2D Image | 3-hydroxyoxolan-2-one | C4H6O3

3-hydroxyoxolan-2-one

  • Molecular FormulaC4H6O3
  • Average mass102.089 Da
  • Monoisotopic mass102.031693 Da
  • ChemSpider ID475096

More details:

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

131432-37-6 [RN]
19444-84-9 [RN]
2(3H)-Furanone, dihydro-3-hydroxy- [ACD/Index Name]
2-hydroxy-?-butyrolactone
2-HYDROXY-γ-BUTYROLACTONE
2-HYDROXY-γ-BUTYROLACTONE, (2R)-
2-HYDROXY-γ-BUTYROLACTONE, (2S)-
3-Hydroxydihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-Hydroxydihydro-2(3H)-furanone [ACD/IUPAC Name]
3-Hydroxydihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
More...

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

L5D4QZ05QR [DBID]
MFCD00134268 [DBID]
UNII:L5D4QZ05QR [DBID]
364037_ALDRICH [DBID]
7HAE9TKC0A [DBID]
e2 [DBID]
MFCD00211245 [DBID]
MFCD00211246 [DBID]
SG03T0K3QH [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 249.3±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±6.0 kJ/mol
    Flash Point: 122.1±13.2 °C
    Index of Refraction: 1.506
    Molar Refractivity: 21.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.83
    ACD/LogD (pH 5.5): -1.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.12
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.12
    Polar Surface Area: 47 Å2
    Polarizability: 8.6±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 73.2±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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00699  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.84 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -3.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0319
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2737  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9652
   Biowin6 (MITI Non-Linear Model):   0.9668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9401
 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):  0.881 Pa (0.00661 mm Hg)
  Log Koa (Koawin est  ): 1.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-006 
       Octanol/air (Koa) model:  5.42E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  4.34E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8777 E-12 cm3/molecule-sec
      Half-Life =     2.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (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: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         38  hours   (1.584 days)
    Half-Life from Model Lake :      499.3  hours   (20.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.96            66.2         1000       
   Water     42              208          1000       
   Soil      50              416          1000       
   Sediment  0.0726          1.87e+003    0          
     Persistence Time: 234 hr

    Click to predict properties on the Chemicalize site


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