ChemSpider 2D Image | Vinyl bromide | C2H3Br

Vinyl bromide

  • Molecular FormulaC2H3Br
  • Average mass106.949 Da
  • Monoisotopic mass105.941803 Da
  • ChemSpider ID11151

More details:






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

209-800-6 [EINECS]
593-60-2 [RN]
83NRW59KFY
Bromethen [German] [ACD/IUPAC Name]
Bromoethene [ACD/IUPAC Name]
Bromoéthène [French] [ACD/IUPAC Name]
Bromoethene (9CI)
bromoethylene
bromure de vinyle [French]
Ethene, bromo- [ACD/Index Name]
More...

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

434191_ALDRICH [DBID]
94917_FLUKA [DBID]
BRN 1361370 [DBID]
CCRIS 620 [DBID]
HSDB 1030 [DBID]
NCI-C50373 [DBID]
UN1085 [DBID]
V1902_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless gas or liquid (below 60F) with a pleasant odor. [Note: Shipped as a liquefied compressed gas with 0.1% phenol added to prevent polymerization.] NIOSH KU8400000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may polymerize in sunlight. Reacts violentlywith all types of oxidizer. Incompatible with strong oxidizing agents, peroxides,copper, copper alloys, plastics. Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Extremely Flammable/Carcinogenic/Harmful/Keep Cold SynQuest 1300-9-01
      Highly Flammable/Harmful/Carcinogenic/Keep Cold SynQuest 1300-9-01, 43110
      R10,R18,R20/22,R45 SynQuest 1300-9-01, 43110
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately (liquid) Skin: Water flush immediately (liquid) Breathing: Respiratory support Swallow: Medical attention immediately (liquid) NIOSH KU8400000
    • Exposure Routes:

      inhalation, ingestion (liquid), skin and/or eye contact NIOSH KU8400000
    • Symptoms:

      Irritation eyes, skin; dizziness, confusion, incoordination, narcosis, nausea, vomiting; liquid: frostbite; [potential occupational carcinogen] NIOSH KU8400000
    • Target Organs:

      Eyes, skin, central nervous system, liver Cancer Site [in animals: liver & lymph node tumors] NIOSH KU8400000
    • Incompatibility:

      Strong oxidizers (e.g., perchlorates, peroxides, chlorates, permanganates & nitrates.] [Note: May polymerize in sunlight.] NIOSH KU8400000
    • Personal Protection:

      Skin: Prevent skin contact (liquid) Eyes: Prevent eye contact (liquid) Wash skin: When contaminated (liquid) Remove: When wet (flammable) Change: No recommendation NIOSH KU8400000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL ?: none NIOSH KU8400000
  • Gas Chromatography
    • Retention Index (Kovats):

      506 (estimated with error: 62) NIST Spectra mainlib_20069, replib_1382
    • Retention Index (Normal Alkane):

      449.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 593602; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      428 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 593602; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 15.8±0.0 °C at 760 mmHg
Vapour Pressure: 1051.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.2±3.0 kJ/mol
Flash Point: -28.7±15.1 °C
Index of Refraction: 1.450
Molar Refractivity: 18.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.29
ACD/KOC (pH 5.5): 184.58
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.29
ACD/KOC (pH 7.4): 184.58
Polar Surface Area: 0 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 69.8±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) =  1.52
    Log Kow (Exper. database match) =  1.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  50.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -137.8 deg C
    BP  (exp database):  15.8 deg C
    VP  (exp database):  1.03E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5079
       log Kow used: 1.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10358 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 :   1.23E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (exp database)
  Log Kaw used:  -0.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6505
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9918  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5093
   Biowin6 (MITI Non-Linear Model):   0.2626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9746
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.37E+005 Pa (1.03E+003 mm Hg)
  Log Koa (Koawin est  ): 1.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-011 
       Octanol/air (Koa) model:  1.82E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-010 
       Mackay model           :  1.75E-009 
       Octanol/air (Koa) model:  1.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8380 E-12 cm3/molecule-sec
      Half-Life =     1.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.27E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 0.509 (BCF = 3.228)
       log Kow used: 1.57 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.105  hours
    Half-Life from Model Lake :      98.76  hours   (4.115 days)

 Removal In Wastewater Treatment:
    Total removal:              82.83  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.61  percent
    Total to Air:               82.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.3            36.5         1000       
   Water     65.3            360          1000       
   Soil      5.23            720          1000       
   Sediment  0.161           3.24e+003    0          
     Persistence Time: 95.5 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.52
    Log Kow (Exper. database match) =  1.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  50.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -137.8 deg C
    BP  (exp database):  15.8 deg C
    VP  (exp database):  1.03E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5079
       log Kow used: 1.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10358 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 :   1.23E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (exp database)
  Log Kaw used:  -0.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6505
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9918  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5093
   Biowin6 (MITI Non-Linear Model):   0.2626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9746
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.37E+005 Pa (1.03E+003 mm Hg)
  Log Koa (Koawin est  ): 1.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-011 
       Octanol/air (Koa) model:  1.82E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-010 
       Mackay model           :  1.75E-009 
       Octanol/air (Koa) model:  1.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8380 E-12 cm3/molecule-sec
      Half-Life =     1.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.27E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 0.509 (BCF = 3.228)
       log Kow used: 1.57 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.105  hours
    Half-Life from Model Lake :      98.76  hours   (4.115 days)

 Removal In Wastewater Treatment:
    Total removal:              82.83  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.61  percent
    Total to Air:               82.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.3            36.5         1000       
   Water     65.3            360          1000       
   Soil      5.23            720          1000       
   Sediment  0.161           3.24e+003    0          
     Persistence Time: 95.5 hr




                    

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