ChemSpider 2D Image | allyl bromide | C3H5Br

allyl bromide

  • Molecular FormulaC3H5Br
  • Average mass120.976 Da
  • Monoisotopic mass119.957458 Da
  • ChemSpider ID7553

More details:

Featured data source

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

106-95-6 [RN]
1-Propene, 3-bromo- [ACD/Index Name]
203-446-6 [EINECS]
3-Brom-1-propen [German] [ACD/IUPAC Name]
3-Bromo-1-propene [ACD/IUPAC Name]
3-Bromo-1-propène [French] [ACD/IUPAC Name]
allyl bromide [Wiki]

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

UN 1099 [DBID]
. [DBID]
05860_FLUKA [DBID]
05870_FLUKA [DBID]
AI3-52208 [DBID]
BRN 0605308 [DBID]
NCGC00091515-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1774
    • Safety:

      16-26-36/37/39-45-61 Alfa Aesar A11766
      3 Alfa Aesar A11766
      45-46-11-23/25-34-50 Alfa Aesar A11766
      Danger Alfa Aesar A11766
      DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A11766
      H225-H301-H330-H340-H350-H314-H400 Alfa Aesar A11766
      Highly Flammable/Corrosive/Toxic/Moisture Sensitive/Light Sensitive/Keep Cold SynQuest 1300-9-02
      Highly Flammable/Toxic/Corrosive/Carcinogen/Mutagen/Stench/LightSens/MoistureSens/KeepCold/Argon SynQuest 1300-9-02
      Highly Flammable/Toxic/Corrosive/Carcinogenic/Mutagenic/Stench/Light Sensitive/Moi [...truncated...] SynQuest 1300-9-02
      P210-P280-P305+P351+P338-P309-P310 Alfa Aesar A11766
  • Gas Chromatography
    • Retention Index (Kovats):

      606 (estimated with error: 62) NIST Spectra mainlib_118538, replib_107624, replib_227643
    • Retention Index (Normal Alkane):

      600.4 (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: 106956; 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
      571 (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: 106956; 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: 1.4±0.1 g/cm3
Boiling Point: 68.1±9.0 °C at 760 mmHg
Vapour Pressure: 153.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.2±0.0 kJ/mol
Flash Point: -2.2±0.0 °C
Index of Refraction: 1.455
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.67
ACD/KOC (pH 5.5): 271.83
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.67
ACD/KOC (pH 7.4): 271.83
Polar Surface Area: 0 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 86.3±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) =  2.02
    Log Kow (Exper. database match) =  1.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  75.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  142  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -119 deg C
    BP  (exp database):  70.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2947
       log Kow used: 1.79 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3830 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2413.2 mg/L
    Wat Sol (Exper. database match) =  3830.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.670E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (exp database)
  Log Kaw used:  -0.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6438
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9608  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5170
   Biowin6 (MITI Non-Linear Model):   0.2674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0006
 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):  1.85E+004 Pa (139 mm Hg)
  Log Koa (Koawin est  ): 2.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-010 
       Octanol/air (Koa) model:  3.33E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-009 
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  2.67E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2495 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.4E-009 (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 = 0.678 (BCF = 4.768)
       log Kow used: 1.79 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0111 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.18  hours
    Half-Life from Model Lake :      105.1  hours   (4.379 days)

 Removal In Wastewater Treatment:
    Total removal:              81.35  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.70  percent
    Total to Air:               80.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.5            11.8         1000       
   Water     76.5            360          1000       
   Soil      8.77            720          1000       
   Sediment  0.221           3.24e+003    0          
     Persistence Time: 81.6 hr


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