ChemSpider 2D Image | ethylene tribromide | C2HBr3

ethylene tribromide

  • Molecular FormulaC2HBr3
  • Average mass264.741 Da
  • Monoisotopic mass261.762817 Da
  • ChemSpider ID11220

More details:






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

1,1,2-Tribromethen [German] [ACD/IUPAC Name]
1,1,2-Tribromoethene [ACD/IUPAC Name]
1,1,2-Tribromoéthène [French] [ACD/IUPAC Name]
209-920-9 [EINECS]
598-16-3 [RN]
Ethene, 1,1,2-tribromo- [ACD/Index Name]
ethylene tribromide
"ETHENE, TRIBROMO-"|"1,1,2-TRIBROMOETHENE"
[598-16-3]
1,1,2-Tribromoethylene
More...

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

498C7807VE [DBID]
BRN 1736791 [DBID]
NSC 343621 [DBID]
NSC343621 [DBID]
UNII:498C7807VE [DBID]
UNII-498C7807VE [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1094 (estimated with error: 62) NIST Spectra mainlib_230385, replib_73463, replib_118719
    • Retention Index (Normal Alkane):

      978 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 598163; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri

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

Density: 2.8±0.1 g/cm3
Boiling Point: 164.7±20.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 56.0±16.5 °C
Index of Refraction: 1.649
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.09
ACD/KOC (pH 5.5): 974.22
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.09
ACD/KOC (pH 7.4): 974.22
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 94.5±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) =  2.18
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Canton,JH & Wegman,RCC (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  164 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  36.2
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4829 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 :   4.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.646E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -1.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4830
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2210
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8398
 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):  335 Pa (2.51 mm Hg)
  Log Koa (Koawin est  ): 4.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-009 
       Octanol/air (Koa) model:  1.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-007 
       Mackay model           :  7.17E-007 
       Octanol/air (Koa) model:  1.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5274 E-12 cm3/molecule-sec
      Half-Life =     7.003 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    84.035 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000480 E-17 cm3/molecule-sec
      Half-Life =  2386.503 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.2E-007 (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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000489 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.608  hours
    Half-Life from Model Lake :      175.8  hours   (7.325 days)

 Removal In Wastewater Treatment:
    Total removal:              23.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.96  percent
    Total to Air:               16.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.24            168          1000       
   Water     13.1            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.47            8.1e+003     0          
     Persistence Time: 778 hr




                    

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