ChemSpider 2D Image | RQ8050000 | C4H6O2


  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID17288

More details:

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

253-093-7 [EINECS]
2-Oxetanone, 4-methyl- [ACD/Index Name]
3068-88-0 [RN]
36536-46-6 [RN]
3-Hydroxybutyric acid β-lactone
4-Methyl-2-oxetanon [German] [ACD/IUPAC Name]
4-Methyl-2-oxetanone [ACD/IUPAC Name]
4-Méthyl-2-oxêtanone [French] [ACD/IUPAC Name]

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

372EZ3E208 [DBID]
FEMA No. 3291 [DBID]
NCGC00091733-01 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 163.2±0.0 °C at 760 mmHg
    Vapour Pressure: 2.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.0±3.0 kJ/mol
    Flash Point: 60.0±0.0 °C
    Index of Refraction: 1.430
    Molar Refractivity: 20.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.84
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.57
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.57
    Polar Surface Area: 26 Å2
    Polarizability: 8.0±0.5 10-24cm3
    Surface Tension: 30.2±3.0 dyne/cm
    Molar Volume: 78.5±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) =  -0.38
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  168.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -44.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.65  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.681e+005
           log Kow used: -0.38 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1.53e+004 mg/L (18 deg C)
            Exper. Ref:  BEILSTEIN
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  37958 mg/L
        Wat Sol (Exper. database match) =  15300.00
           Exper. Ref:  BEILSTEIN
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.03E-004  atm-m3/mole
       Group Method:   3.01E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.972E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.38  (KowWin est)
      Log Kaw used:  -2.376  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  1.996
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8807
       Biowin2 (Non-Linear Model)     :   0.9972
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1491  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9525  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8323
       Biowin6 (MITI Non-Linear Model):   0.9317
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8478
     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):  200 Pa (1.5 mm Hg)
      Log Koa (Koawin est  ): 1.996
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.5E-008 
           Octanol/air (Koa) model:  2.43E-011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  5.42E-007 
           Mackay model           :  1.2E-006 
           Octanol/air (Koa) model:  1.95E-009 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.3360 E-12 cm3/molecule-sec
          Half-Life =     8.006 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    96.071 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 8.71E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.265
          Log Koc:  0.797 
     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: -0.38 (estimated)
     Volatilization from Water:
        Henry LC:  3.01E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      18.99  hours
        Half-Life from Model Lake :        285  hours   (11.88 days)
     Removal In Wastewater Treatment:
        Total removal:               3.45  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.73  percent
        Total to Air:                1.62  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       9.99            192          1000       
       Water     45.3            360          1000       
       Soil      44.6            720          1000       
       Sediment  0.0832          3.24e+003    0          
         Persistence Time: 321 hr

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