ChemSpider 2D Image | Bromobenzyl cyanide | C8H6BrN

Bromobenzyl cyanide

  • Molecular FormulaC8H6BrN
  • Average mass196.044 Da
  • Monoisotopic mass194.968353 Da
  • ChemSpider ID20715

More details:

Featured data source
The Merck Index Online

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

227-348-8 [EINECS]
2-bromo-2-phenylacetonitrile
5798-79-8 [RN]
a-Bromo-a-tolunitrile
a-Bromobenzeneacetonitrile
a-Bromobenzyl Cyanide
a-Bromophenylacetonitrile
B.B.C.
Benzeneacetonitrile, α-bromo- [ACD/Index Name]
Benzeneacetonitrile, α-bromo-
More...

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

BRN 1862309 [DBID]
CCRIS 4693 [DBID]
HSDB 1982 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Organobromide; Bromide Compound; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1693

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 228.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 91.7±21.8 °C
Index of Refraction: 1.585
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.50
ACD/KOC (pH 5.5): 709.64
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.50
ACD/KOC (pH 7.4): 709.64
Polar Surface Area: 24 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 129.6±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00653  (Modified Grain method)
    MP  (exp database):  29 deg C
    BP  (exp database):  133 @ 12 mm Hg deg C
    Subcooled liquid VP: 0.00708 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  678.2
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1074.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.484E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -4.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0431
   Biowin2 (Non-Linear Model)     :   0.9024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3286
   Biowin6 (MITI Non-Linear Model):   0.0696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9693
 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):  0.944 Pa (0.00708 mm Hg)
  Log Koa (Koawin est  ): 6.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-006 
       Octanol/air (Koa) model:  1.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  0.000114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1142 E-12 cm3/molecule-sec
      Half-Life =     5.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  299.3
      Log Koc:  2.476 

 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 = 0.711 (BCF = 5.139)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2888  hours   (120.3 days)
    Half-Life from Model Lake : 3.162E+004  hours   (1318 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            121          1000       
   Water     30.5            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0983          8.1e+003     0          
     Persistence Time: 968 hr

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