ChemSpider 2D Image | 3-(prop-2-en-1-yl)oxan-2-one | C8H12O2

3-(prop-2-en-1-yl)oxan-2-one

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID9438544

More details:

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

2H-Pyran-2-one, tetrahydro-3-(2-propen-1-yl)- [ACD/Index Name]
3-(prop-2-en-1-yl)oxan-2-one
3-Allyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
3-Allyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
3-Allyltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
50994-84-8 [RN]
2H-Pyran-2-one,tetrahydro-3-(2-propen-1-yl)-
3-(prop-2-en-1-yl)tetrahydro-2h-pyran-2-one
3-ALLYL-TETRAHYDROPYRAN-2-ONE
MFCD27924657
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 245.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 95.0±16.1 °C
    Index of Refraction: 1.450
    Molar Refractivity: 38.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.69
    ACD/KOC (pH 5.5): 88.55
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.69
    ACD/KOC (pH 7.4): 88.55
    Polar Surface Area: 26 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 29.4±3.0 dyne/cm
    Molar Volume: 143.2±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0292  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4842
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1175.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-004  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -2.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7784
   Biowin6 (MITI Non-Linear Model):   0.8829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4928
 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):  3.8 Pa (0.0285 mm Hg)
  Log Koa (Koawin est  ): 3.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-007 
       Octanol/air (Koa) model:  7.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-005 
       Mackay model           :  6.32E-005 
       Octanol/air (Koa) model:  5.69E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0229 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 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 = 0.415 (BCF = 2.603)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.79  hours
    Half-Life from Model Lake :      326.1  hours   (13.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                1.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            5.8          1000       
   Water     39.6            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0919          3.24e+003    0          
     Persistence Time: 325 hr

    Click to predict properties on the Chemicalize site


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