ChemSpider 2D Image | brombenzyl cyanide | C8H6BrN

brombenzyl cyanide

  • Molecular FormulaC8H6BrN
  • Average mass196.044 Da
  • Monoisotopic mass194.968353 Da
  • ChemSpider ID27535

More details:






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

(2-Bromophenyl)acetonitrile [ACD/IUPAC Name]
(2-Bromophényl)acétonitrile [French] [ACD/IUPAC Name]
(2-Bromphenyl)acetonitril [German] [ACD/IUPAC Name]
2-Bromobenzyl cyanide
2-Bromophenylacetonitrile
ACETONITRILE, (o-BROMOPHENYL)-
Benzeneacetonitrile, 2-bromo- [ACD/Index Name]
brombenzyl cyanide
o-Bromobenzyl cyanide
(2-Bromo-phenyl)-acetonitrile
More...

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

259969_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00001896 [DBID]
NSC 338412 [DBID]
NSC338412 [DBID]
ZINC00157212 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 269.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 123.4±20.4 °C
Index of Refraction: 1.573
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.29
ACD/KOC (pH 5.5): 591.11
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.29
ACD/KOC (pH 7.4): 591.11
Polar Surface Area: 24 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 131.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00677  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  200.4
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.715E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -4.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8509
   Biowin2 (Non-Linear Model)     :   0.9605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3445
   Biowin6 (MITI Non-Linear Model):   0.2608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  0.939 Pa (0.00704 mm Hg)
  Log Koa (Koawin est  ): 6.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-006 
       Octanol/air (Koa) model:  1.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  0.000138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9039 E-12 cm3/molecule-sec
      Half-Life =    11.833 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000186 (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 = 1.188 (BCF = 15.43)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      835.4  hours   (34.81 days)
    Half-Life from Model Lake :       9231  hours   (384.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.02  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             284          1000       
   Water     22              900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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