ChemSpider 2D Image | Bromooxirane | C2H3BrO

Bromooxirane

  • Molecular FormulaC2H3BrO
  • Average mass122.949 Da
  • Monoisotopic mass121.936722 Da
  • ChemSpider ID130659

More details:

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

2-Bromooxirane [ACD/IUPAC Name]
2-Bromooxirane [French] [ACD/IUPAC Name]
2-Bromoxiran [German] [ACD/IUPAC Name]
Bromooxirane
Oxirane, 2-bromo- [ACD/Index Name]
Oxirane, bromo-
37497-56-6 [RN]
bromoethylene oxide
MFCD20622382

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

Density: 2.1±0.1 g/cm3
Boiling Point: 86.2±33.0 °C at 760 mmHg
Vapour Pressure: 75.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.3±3.0 kJ/mol
Flash Point: 27.5±26.5 °C
Index of Refraction: 1.548
Molar Refractivity: 18.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.03
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.03
Polar Surface Area: 13 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 58.6±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  69  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.293e+004
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5323e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.774E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2955
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9477  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4768
   Biowin6 (MITI Non-Linear Model):   0.1708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8574
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.85E+003 Pa (66.4 mm Hg)
  Log Koa (Koawin est  ): 3.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-010 
       Octanol/air (Koa) model:  7.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-008 
       Mackay model           :  2.71E-008 
       Octanol/air (Koa) model:  5.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0220 E-12 cm3/molecule-sec
      Half-Life =   487.166 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.324
      Log Koc:  0.366 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.029E-008  L/mol-sec
  Ka Half-Life at pH 7: 4.368E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.84  hours   (1.993 days)
    Half-Life from Model Lake :      614.8  hours   (25.62 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.6            1.17e+004    1000       
   Water     43.8            360          1000       
   Soil      45.5            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 359 hr

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