ChemSpider 2D Image | 3-Methylene-2-oxiranone | C3H2O2

3-Methylene-2-oxiranone

  • Molecular FormulaC3H2O2
  • Average mass70.047 Da
  • Monoisotopic mass70.005478 Da
  • ChemSpider ID149938

More details:

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

2-Oxiranone, 3-methylene- [ACD/Index Name]
3-Methylen-2-oxiranon [German] [ACD/IUPAC Name]
3-Methylene-2-oxiranone [ACD/IUPAC Name]
3-Méthylène-2-oxiranone [French] [ACD/IUPAC Name]
3-METHYLIDENEOXIRAN-2-ONE
56385-15-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 44.3±23.0 °C at 760 mmHg
Vapour Pressure: 364.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.8±3.0 kJ/mol
Flash Point: -19.6±20.0 °C
Index of Refraction: 1.446
Molar Refractivity: 15.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.39
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.39
Polar Surface Area: 30 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 27.7±5.0 dyne/cm
Molar Volume: 57.3±5.0 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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.596e+005
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.849E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -1.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8884
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1846  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9756  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8599
   Biowin6 (MITI Non-Linear Model):   0.9529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8609
 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):  589 Pa (4.42 mm Hg)
  Log Koa (Koawin est  ): 0.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-009 
       Octanol/air (Koa) model:  4.57E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-007 
       Mackay model           :  4.07E-007 
       Octanol/air (Koa) model:  3.66E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9900 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.135 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.96E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.468
      Log Koc:  0.540 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.137  hours
    Half-Life from Model Lake :      82.59  hours   (3.441 days)

 Removal In Wastewater Treatment:
    Total removal:              42.18  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.13  percent
    Total to Air:               40.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.4            13.1         1000       
   Water     71.9            360          1000       
   Soil      14.6            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 93.8 hr

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