ChemSpider 2D Image | (E)-1,2-Dibromoethene | C2H2Br2

(E)-1,2-Dibromoethene

  • Molecular FormulaC2H2Br2
  • Average mass185.845 Da
  • Monoisotopic mass183.852310 Da
  • ChemSpider ID553502
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1,2-Dibromoethene [ACD/IUPAC Name]
(1E)-1,2-dibromoethylene
(E)-1,2-Dibromethen [German] [ACD/IUPAC Name]
(E)-1,2-Dibromoéthène [French] [ACD/IUPAC Name]
(E)-1,2-Dibromoethylene
1,2-DIBROMOETHYLENE
1,2-DIBROMOETHYLENE, (1E)-
1,2-Ethylene Dibromide
540-49-8 [RN]
590-12-5 [RN]
More...

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

64UWX7EBVO [DBID]
33910_FLUKA [DBID]
BRN 1719351 [DBID]
BRN 1719353 [DBID]
CCRIS 2506 [DBID]
D40809_ALDRICH [DBID]
HSDB 5680 [DBID]
NSC 8744 [DBID]
UNII:64UWX7EBVO [DBID]
UNII-64UWX7EBVO [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 108.0±0.0 °C at 760 mmHg
Vapour Pressure: 30.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: -3.5±19.1 °C
Index of Refraction: 1.572
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.48
ACD/KOC (pH 5.5): 312.65
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.48
ACD/KOC (pH 7.4): 312.65
Polar Surface Area: 0 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 81.5±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) =  1.78
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6.5 deg C
    BP  (exp database):  108 deg C
    VP  (exp database):  3.10E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1619
       log Kow used: 1.76 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8910 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL (1982)
     Water Sol (Exper. database match) =  3370 mg/L (25 deg C)
        Exper. Ref:  ROGERS,RD & MCFARLANE,JC (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8909.3 mg/L
    Wat Sol (Exper. database match) =  8910.00
       Exper. Ref:  HORVATH,AL (1982)
    Wat Sol (Exper. database match) =  3370.00
       Exper. Ref:  ROGERS,RD & MCFARLANE,JC (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.697E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (exp database)
  Log Kaw used:  -0.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5667
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8464  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3651
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4072
 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):  4.13E+003 Pa (31 mm Hg)
  Log Koa (Koawin est  ): 2.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-010 
       Octanol/air (Koa) model:  1.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-008 
       Mackay model           :  5.81E-008 
       Octanol/air (Koa) model:  1.13E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8126 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   4.3264 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.805 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.472 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.001715 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.003430 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   668.221 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   334.110 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.21E-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 = 0.655 (BCF = 4.521)
       log Kow used: 1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00245 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.717  hours
    Half-Life from Model Lake :        133  hours   (5.543 days)

 Removal In Wastewater Treatment:
    Total removal:              50.31  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.19  percent
    Total to Air:               49.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.3            67           1000       
   Water     50.3            360          1000       
   Soil      20.3            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 131 hr




                    

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