ChemSpider 2D Image | 2,2-Dibromooxetane | C3H4Br2O

2,2-Dibromooxetane

  • Molecular FormulaC3H4Br2O
  • Average mass215.871 Da
  • Monoisotopic mass213.862869 Da
  • ChemSpider ID19977614

More details:

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

2,2-Dibromooxetane [ACD/IUPAC Name]
2,2-Dibromooxétane [French] [ACD/IUPAC Name]
2,2-Dibromoxetan [German] [ACD/IUPAC Name]
Oxetane, 2,2-dibromo- [ACD/Index Name]
68797-60-4 [RN]
Oxetane, dibromo-

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

Density: 2.4±0.1 g/cm3
Boiling Point: 152.7±40.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 55.0±25.8 °C
Index of Refraction: 1.610
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.54
ACD/KOC (pH 5.5): 133.42
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.54
ACD/KOC (pH 7.4): 133.42
Polar Surface Area: 9 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 89.2±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4810
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.862E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -4.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0211
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3720
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7227
 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):  203 Pa (1.52 mm Hg)
  Log Koa (Koawin est  ): 5.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-008 
       Octanol/air (Koa) model:  7.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-007 
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  6.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0082 E-12 cm3/molecule-sec
      Half-Life =    10.609 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.29
      Log Koc:  0.799 

 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 = 0.090 (BCF = 1.231)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1021  hours   (42.53 days)
    Half-Life from Model Lake : 1.126E+004  hours   (469.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.32            255          1000       
   Water     45.8            900          1000       
   Soil      50.8            1.8e+003     1000       
   Sediment  0.0974          8.1e+003     0          
     Persistence Time: 700 hr

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