ChemSpider 2D Image | 2-cyanobenzyl chloride | C8H6ClN

2-cyanobenzyl chloride

  • Molecular FormulaC8H6ClN
  • Average mass151.593 Da
  • Monoisotopic mass151.018875 Da
  • ChemSpider ID62367

More details:

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

2-(Chlormethyl)benzonitril [German] [ACD/IUPAC Name]
2-(Chloromethyl)benzonitrile [ACD/IUPAC Name]
2-(Chlorométhyl)benzonitrile [French] [ACD/IUPAC Name]
2-cyanobenzyl chloride
612-13-5 [RN]
Benzonitrile, 2- (chloromethyl)-
Benzonitrile, 2-(chloromethyl)- [ACD/Index Name]
o-Tolunitrile, α-chloro-
α-Chloro-o-tolunitrile
[612-13-5] [RN]
More...

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

AC-907/25004765 [DBID]
BRN 0742604 [DBID]
CCRIS 4693 [DBID]
Enamine_005981 [DBID]
NCIOpen2_001754 [DBID]
NSC 102157 [DBID]
NSC102157 [DBID]
ZINC00331060 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 252.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±3.0 kJ/mol
    Flash Point: 106.2±15.4 °C
    Index of Refraction: 1.551
    Molar Refractivity: 40.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.76
    ACD/KOC (pH 5.5): 450.36
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.76
    ACD/KOC (pH 7.4): 450.36
    Polar Surface Area: 24 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 44.6±5.0 dyne/cm
    Molar Volume: 127.8±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0111  (Modified Grain method)
    MP  (exp database):  61 deg C
    BP  (exp database):  252 deg C
    Subcooled liquid VP: 0.024 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):  406.1
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   3.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.452E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8710
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3111
   Biowin6 (MITI Non-Linear Model):   0.1301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4324
 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):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 5.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  6.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  5.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7100 E-12 cm3/molecule-sec
      Half-Life =    15.065 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.5
      Log Koc:  2.496 

 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 = 1.103 (BCF = 12.67)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      219.7  hours   (9.154 days)
    Half-Life from Model Lake :       2500  hours   (104.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.90  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.85            361          1000       
   Water     24.4            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 951 hr

    Click to predict properties on the Chemicalize site


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