ChemSpider 2D Image | 2-Acetyloxirane | C4H6O2

2-Acetyloxirane

  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID19240

More details:

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

1-Oxiranylethanone
1-(2-Oxiranyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Oxiranyl)ethanone [ACD/IUPAC Name]
1-(2-Oxiranyl)éthanone [French] [ACD/IUPAC Name]
1-(Oxiran-2-yl)ethanone
1-OXIRANYL ETHANONE
2-Acetyloxirane
2-Butanone, 3,4-epoxy-
4401-11-0 [RN]
Ethanone, 1-oxiranyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC344504 [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: 126.7±33.0 °C at 760 mmHg
Vapour Pressure: 11.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 36.0±18.9 °C
Index of Refraction: 1.443
Molar Refractivity: 20.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.30
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.30
Polar Surface Area: 30 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 75.5±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  34.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.861e+004
       log Kow used: 0.31 (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:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.663E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3660
   Biowin2 (Non-Linear Model)     :   0.1095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6078
   Biowin6 (MITI Non-Linear Model):   0.7095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0268
 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):  4.33E+003 Pa (32.5 mm Hg)
  Log Koa (Koawin est  ): 4.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-010 
       Octanol/air (Koa) model:  2.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.5E-008 
       Mackay model           :  5.54E-008 
       Octanol/air (Koa) model:  1.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7647 E-12 cm3/molecule-sec
      Half-Life =    13.987 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.02E-008 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.430E-006  L/mol-sec
  Ka Half-Life at pH 7: 3.415E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        949  hours   (39.54 days)
    Half-Life from Model Lake : 1.043E+004  hours   (434.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.03            336          1000       
   Water     42.3            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 425 hr

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