ChemSpider 2D Image | 2-Oxiranyl | C2H3O

2-Oxiranyl

  • Molecular FormulaC2H3O
  • Average mass43.045 Da
  • Monoisotopic mass43.018391 Da
  • ChemSpider ID124969

More details:






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

2-Oxiranyl [ACD/IUPAC Name]
2-Oxiranyl [German] [ACD/IUPAC Name]
2-Oxiranyl [French] [ACD/IUPAC Name]
Oxiranyl [ACD/Index Name]
Oxiranyl radical
31586-84-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.05
    Log Kow (Exper. database match) =  -0.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  12.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -109.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -111.7 deg C
    BP  (exp database):  10.6 deg C
    VP  (exp database):  1.31E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.374e+005
       log Kow used: -0.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  SCHULTZE,HC (1965)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2072e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  SCHULTZE,HC (1965)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-004  atm-m3/mole
   Group Method:   5.23E-005  atm-m3/mole
   Exper Database: 1.48E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (exp database)
  Log Kaw used:  -2.218  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3792
   Biowin2 (Non-Linear Model)     :   0.2599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0931  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6220
   Biowin6 (MITI Non-Linear Model):   0.8348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3388
 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):  1.75E+005 Pa (1.31E+003 mm Hg)
  Log Koa (Koawin est  ): 1.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-011 
       Octanol/air (Koa) model:  2.03E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-010 
       Mackay model           :  1.37E-009 
       Octanol/air (Koa) model:  1.63E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2803 E-12 cm3/molecule-sec
      Half-Life =    38.157 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.435
      Log Koc:  0.157 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.718E-002  L/mol-sec
  Ka Half-Life at pH 7:      12.785  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.30 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000148 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.303  hours
    Half-Life from Model Lake :      91.68  hours   (3.82 days)

 Removal In Wastewater Treatment:
    Total removal:               8.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:                6.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.1            3.38e+003    1000       
   Water     43              360          1000       
   Soil      33.8            720          1000       
   Sediment  0.079           3.24e+003    0          
     Persistence Time: 254 hr




                    

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