ChemSpider 2D Image | butyrolactone | C4H6O2


  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID7029

More details:

Featured data source

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

2(3H)-Furanone, dihydro- [ACD/Index Name]
200-835-2 [EINECS]
202-509-5 [EINECS]
4-Hydroxybutyric acid lactone

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

105248 [DBID]
3291 [DBID]
MFCD00005386 [DBID]
AI3-28121 [DBID]
c0033 [DBID]
C01770 [DBID]
C-1070 [DBID]
Caswell No. 132B [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: 204.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.0±3.0 kJ/mol
    Flash Point: 98.3±0.0 °C
    Index of Refraction: 1.442
    Molar Refractivity: 20.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.76
    ACD/LogD (pH 5.5): -0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.54
    ACD/LogD (pH 7.4): -0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.54
    Polar Surface Area: 26 Å2
    Polarizability: 8.0±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 76.3±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) =  -0.31
        Log Kow (Exper. database match) =  -0.64
           Exper. Ref:  Hansch,C et al. (1995)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  176.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -42.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.295  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -43.3 deg C
        BP  (exp database):  204 deg C
        VP  (exp database):  4.50E-01 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  4.475e+005
           log Kow used: -0.64 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
            Exper. Ref:  WEAST,RC (1972)  @2ND
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  58536 mg/L
        Wat Sol (Exper. database match) =  1000000.00
           Exper. Ref:  WEAST,RC (1972)  @2ND
     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:   1.81E-005  atm-m3/mole
       Exper Database: 5.27E-08  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.467E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.64  (exp database)
      Log Kaw used:  -5.667  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  5.027
          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)    :   0.8589
       Biowin6 (MITI Non-Linear Model):   0.9607
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6479
     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):  60 Pa (0.45 mm Hg)
      Log Koa (Koawin est  ): 5.027
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5E-008 
           Octanol/air (Koa) model:  2.61E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.81E-006 
           Mackay model           :  4E-006 
           Octanol/air (Koa) model:  2.09E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.3087 E-12 cm3/molecule-sec
          Half-Life =     4.633 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    55.596 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.9E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.134
          Log Koc:  0.853 
     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: -0.64 (expkow database)
     Volatilization from Water:
        Henry LC:  5.27E-008 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River: 1.031E+004  hours   (429.5 days)
        Half-Life from Model Lake : 1.125E+005  hours   (4689 days)
     Removal In Wastewater Treatment:
        Total removal:               1.85  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       1.05            111          1000       
       Water     40.2            360          1000       
       Soil      58.7            720          1000       
       Sediment  0.0737          3.24e+003    0          
         Persistence Time: 523 hr

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