ChemSpider 2D Image | 3-{1-[(3-Chlorophenyl)amino]-4-methyl-1H-imidazol-5-yl}benzonitrile | C17H13ClN4


  • Molecular FormulaC17H13ClN4
  • Average mass308.765 Da
  • Monoisotopic mass308.082886 Da
  • ChemSpider ID440009

More details:

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

3-{1-[(3-Chlorophenyl)amino]-4-methyl-1H-imidazol-5-yl}benzonitrile [ACD/IUPAC Name]
3-{1-[(3-Chlorophényl)amino]-4-méthyl-1H-imidazol-5-yl}benzonitrile [French] [ACD/IUPAC Name]
3-{1-[(3-Chlorphenyl)amino]-4-methyl-1H-imidazol-5-yl}benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 3-[1-[(3-chlorophenyl)amino]-4-methyl-1H-imidazol-5-yl]- [ACD/Index Name]

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

AIDS166310 [DBID]
AIDS-166310 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 501.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.2±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 964.48
ACD/KOC (pH 5.5): 4724.86
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 990.82
ACD/KOC (pH 7.4): 4853.89
Polar Surface Area: 54 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 246.2±7.0 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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.11E-008 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):  2.996
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7798
   Biowin2 (Non-Linear Model)     :   0.8617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1530  (months      )
   Biowin4 (Primary Survey Model) :   3.1032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0132
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7968
 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):  2.81E-006 Pa (2.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  25.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3683 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6792
      Log Koc:  3.832 

 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 = 2.272 (BCF = 187.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.016E+008  hours   (2.507E+007 days)
    Half-Life from Model Lake : 6.563E+009  hours   (2.735E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000485        4.4          1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.85            1.3e+004     0          
     Persistence Time: 2.89e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form