ChemSpider 2D Image | 5-Chloro-2-methylbenzonitrile | C8H6ClN

5-Chloro-2-methylbenzonitrile

  • Molecular FormulaC8H6ClN
  • Average mass151.593 Da
  • Monoisotopic mass151.018875 Da
  • ChemSpider ID125931

More details:

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

50712-70-4 [RN]
5-Chlor-2-methylbenzonitril [German] [ACD/IUPAC Name]
5-Chloro-2-methylbenzonitrile [ACD/IUPAC Name]
5-Chloro-2-méthylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 5-chloro-2-methyl- [ACD/Index Name]
[50712-70-4] [RN]
2-chloro-1-(4-methylpiperazin-1-yl)ethanone hydrochloride
2-methyl-5-chlorobenzonitrile
4-chloro-2-cyanotoluene
5-chloro-2-methyl benzonitrile
More...

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

MFCD00045599 [DBID]
CCRIS 4693 [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: 229.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 88.9±16.8 °C
Index of Refraction: 1.553
Molar Refractivity: 40.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.89
ACD/KOC (pH 5.5): 1044.87
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.89
ACD/KOC (pH 7.4): 1044.87
Polar Surface Area: 24 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 127.4±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0302  (Modified Grain method)
    Subcooled liquid VP: 0.0415 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):  188.4
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-005  atm-m3/mole
   Group Method:   4.06E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.198E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -2.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8546
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4051
   Biowin6 (MITI Non-Linear Model):   0.2372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  5.53 Pa (0.0415 mm Hg)
  Log Koa (Koawin est  ): 5.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-007 
       Octanol/air (Koa) model:  7.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-005 
       Mackay model           :  4.34E-005 
       Octanol/air (Koa) model:  6.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3984 E-12 cm3/molecule-sec
      Half-Life =    26.846 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.8
      Log Koc:  2.420 

 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 = 1.403 (BCF = 25.32)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.01  hours
    Half-Life from Model Lake :      310.6  hours   (12.94 days)

 Removal In Wastewater Treatment:
    Total removal:               6.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.92            644          1000       
   Water     19.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.245           8.1e+003     0          
     Persistence Time: 936 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0302  (Modified Grain method)
    Subcooled liquid VP: 0.0415 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):  188.4
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-005  atm-m3/mole
   Group Method:   4.06E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.198E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -2.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8546
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4051
   Biowin6 (MITI Non-Linear Model):   0.2372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  5.53 Pa (0.0415 mm Hg)
  Log Koa (Koawin est  ): 5.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-007 
       Octanol/air (Koa) model:  7.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-005 
       Mackay model           :  4.34E-005 
       Octanol/air (Koa) model:  6.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3984 E-12 cm3/molecule-sec
      Half-Life =    26.846 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.8
      Log Koc:  2.420 

 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 = 1.403 (BCF = 25.32)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.01  hours
    Half-Life from Model Lake :      310.6  hours   (12.94 days)

 Removal In Wastewater Treatment:
    Total removal:               6.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.92            644          1000       
   Water     19.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.245           8.1e+003     0          
     Persistence Time: 936 hr

Click to predict properties on the Chemicalize site


Advertisement