ChemSpider 2D Image | 2-Bromo-1,1-dichloroethene | C2HBrCl2

2-Bromo-1,1-dichloroethene

  • Molecular FormulaC2HBrCl2
  • Average mass175.839 Da
  • Monoisotopic mass173.863861 Da
  • ChemSpider ID72238

More details:

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

227-523-9 [EINECS]
2-Brom-1,1-dichlorethen [German] [ACD/IUPAC Name]
2-Bromo-1,1-dichloroethene [ACD/IUPAC Name]
2-Bromo-1,1-dichloroéthène [French] [ACD/IUPAC Name]
2-bromo-1,1-dichloroethylene
5870-61-1 [RN]
Ethene, 2-bromo-1,1-dichloro- [ACD/Index Name]
1,1-Dichlorobromoethene
1,1-DICHLOROBROMOETHYLENE
1-BROMO-2,2-DICHLOROETHYLENE
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point: 108.9±20.0 °C at 760 mmHg
Vapour Pressure: 29.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 19.4±11.9 °C
Index of Refraction: 1.543
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.95
ACD/KOC (pH 5.5): 675.05
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.95
ACD/KOC (pH 7.4): 675.05
Polar Surface Area: 0 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 90.9±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -88.5 deg C
    BP  (exp database):  107.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  541.4
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1486.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -0.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3949
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2941
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0923
 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):  4E+003 Pa (30 mm Hg)
  Log Koa (Koawin est  ): 2.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-010 
       Octanol/air (Koa) model:  2.21E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-008 
       Mackay model           :  6E-008 
       Octanol/air (Koa) model:  1.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9964 E-12 cm3/molecule-sec
      Half-Life =    10.735 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000501 E-17 cm3/molecule-sec
      Half-Life =  2287.420 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.35E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 1.128 (BCF = 13.43)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00636 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.475  hours
    Half-Life from Model Lake :      127.3  hours   (5.303 days)

 Removal In Wastewater Treatment:
    Total removal:              71.75  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.34  percent
    Total to Air:               70.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.8            256          1000       
   Water     44.8            900          1000       
   Soil      18.1            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 180 hr

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