ChemSpider 2D Image | 3-(4-Chlorophenyl)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxopropanenitrile | C16H10ClN3O

3-(4-Chlorophenyl)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxopropanenitrile

  • Molecular FormulaC16H10ClN3O
  • Average mass295.723 Da
  • Monoisotopic mass295.051239 Da
  • ChemSpider ID4555842

More details:

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

3-(4-Chlorophenyl)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxopropanenitrile [ACD/IUPAC Name]
3-(4-Chlorophényl)-2-(1,3-dihydro-2H-benzimidazol-2-ylidène)-3-oxopropanenitrile [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-2-(1,3-dihydro-2H-benzimidazol-2-yliden)-3-oxopropannitril [German] [ACD/IUPAC Name]
Benzenepropanenitrile, 4-chloro-α-(1,3-dihydro-2H-benzimidazol-2-ylidene)-β-oxo- [ACD/Index Name]
2-(1H-Benzoimidazol-2-yl)-3-(4-chloro-phenyl)-3-hydroxy-acrylonitrile
3-(4-chlorophenyl)-2-(1,3-dihydrobenzimidazol-2-ylidene)-3-oxopropanenitrile
3-(4-Chloro-phenyl)-2-(1,3-dihydro-benzoimidazol-2-ylidene)-3-oxo-propionitrile
64446-15-7 [RN]
TXJIDWYLPDJXOP-UHFFFAOYSA-N

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

AF-399/36428024 [DBID]
BAS 00417096 [DBID]
ZINC00535998 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 422.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.0±28.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.77
    ACD/KOC (pH 5.5): 904.70
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.77
    ACD/KOC (pH 7.4): 904.71
    Polar Surface Area: 65 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 217.2±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-007 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):  1.246
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1648.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.558E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -11.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2707
   Biowin2 (Non-Linear Model)     :   0.0558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9643  (months      )
   Biowin4 (Primary Survey Model) :   2.9516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2772
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 15.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3555 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1107
      Log Koc:  3.044 

 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 = 1.844 (BCF = 69.86)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.82E+009  hours   (2.425E+008 days)
    Half-Life from Model Lake : 6.349E+010  hours   (2.645E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       6.34e-006       3.5          1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement