ChemSpider 2D Image | 3-Bromo-4-(bromomethyl)benzonitrile | C8H5Br2N

3-Bromo-4-(bromomethyl)benzonitrile

  • Molecular FormulaC8H5Br2N
  • Average mass274.940 Da
  • Monoisotopic mass272.878845 Da
  • ChemSpider ID254395

More details:

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

3-Brom-4-(brommethyl)benzonitril [German] [ACD/IUPAC Name]
3-Bromo-4-(bromomethyl)benzonitrile [ACD/IUPAC Name]
3-Bromo-4-(bromométhyl)benzonitrile [French] [ACD/IUPAC Name]
89892-39-7 [RN]
Benzonitrile, 3-bromo-4-(bromomethyl)- [ACD/Index Name]
MFCD09261034 [MDL number]
2-Bromo-4-cyanobenzyl bromide
2-Bromo-4-cyanobenzylbromide
3-Bromo-4-bromomethylbenzonitrile
AC1L69JV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC149637 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 319.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 146.9±25.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 51.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.10
    ACD/KOC (pH 5.5): 1572.21
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.10
    ACD/KOC (pH 7.4): 1572.21
    Polar Surface Area: 24 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 58.7±5.0 dyne/cm
    Molar Volume: 142.8±5.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000259  (Modified Grain method)
    Subcooled liquid VP: 0.00116 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):  13.57
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.905E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -3.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7671
   Biowin2 (Non-Linear Model)     :   0.0853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1983
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9015
 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):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 7.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  4.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.00038 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3658 E-12 cm3/molecule-sec
      Half-Life =    29.237 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.8
      Log Koc:  2.706 

 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 = 1.857 (BCF = 71.95)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      369.4  hours   (15.39 days)
    Half-Life from Model Lake :       4169  hours   (173.7 days)

 Removal In Wastewater Treatment:
    Total removal:               9.67  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.38  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.4             702          1000       
   Water     17.6            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.835           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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