ChemSpider 2D Image | (Z)-1-Bromo-2-chloroethene | C2H2BrCl

(Z)-1-Bromo-2-chloroethene

  • Molecular FormulaC2H2BrCl
  • Average mass141.394 Da
  • Monoisotopic mass139.902832 Da
  • ChemSpider ID10421353
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-1-Brom-2-chlorethen [German] [ACD/IUPAC Name]
(Z)-1-Bromo-2-chloroethene [ACD/IUPAC Name]
(Z)-1-Bromo-2-chloroéthène [French] [ACD/IUPAC Name]
Ethene, 1-bromo-2-chloro-, (Z)- [ACD/Index Name]
72256-09-8 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 81.4±13.0 °C at 760 mmHg
Vapour Pressure: 91.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.9±3.0 kJ/mol
Flash Point: -5.2±9.9 °C
Index of Refraction: 1.513
Molar Refractivity: 24.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.07
ACD/KOC (pH 5.5): 318.78
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.07
ACD/KOC (pH 7.4): 318.78
Polar Surface Area: 0 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 79.7±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  80.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -86.7 deg C
    BP  (exp database):  84.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2042
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4614.2 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 :   8.85E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.325E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -0.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5227
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4017
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0335
 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):  1.04E+004 Pa (77.7 mm Hg)
  Log Koa (Koawin est  ): 2.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-010 
       Octanol/air (Koa) model:  5.15E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-008 
       Mackay model           :  2.32E-008 
       Octanol/air (Koa) model:  4.12E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0794 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   3.4944 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.473 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.061 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.001752 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.003504 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   654.202 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   327.101 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.749 (BCF = 5.61)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00885 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.292  hours
    Half-Life from Model Lake :      113.8  hours   (4.742 days)

 Removal In Wastewater Treatment:
    Total removal:              77.74  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.79  percent
    Total to Air:               76.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34              82.9         1000       
   Water     58.4            900          1000       
   Soil      7.42            1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 137 hr




                    

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