ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)-N-[(E)-(2-chlorophenyl)methylene]aniline | C20H14ClN3

2-(1H-Benzimidazol-2-yl)-N-[(E)-(2-chlorophenyl)methylene]aniline

  • Molecular FormulaC20H14ClN3
  • Average mass331.798 Da
  • Monoisotopic mass331.087616 Da
  • ChemSpider ID799915

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[2-(1H-Benzimidazol-2-yl)phenyl]-1-(2-chlorophenyl)methanimine [ACD/IUPAC Name]
(E)-N-[2-(1H-Benzimidazol-2-yl)phényl]-1-(2-chlorophényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-[2-(1H-Benzimidazol-2-yl)phenyl]-1-(2-chlorphenyl)methanimin [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-N-[(E)-(2-chlorophenyl)methylene]aniline
Benzenamine, 2-(1H-benzimidazol-2-yl)-N-[(1E)-(2-chlorophenyl)methylene]- [ACD/Index Name]
(E)-2-(1H-benzo[d]imidazol-2-yl)-N-(2-chlorobenzylidene)aniline
2-(1H-benzimidazol-2-yl)-N-[(E)-(2-chlorophenyl)methylidene]aniline
373377-32-3 [RN]
N-[2-(1H-Benzimidazol-2-yl)phenyl]-1-(2-chlorophenyl)methanimine [ACD/IUPAC Name]

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

ZINC00501997 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 589.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.2±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 98.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 5789.58
    ACD/KOC (pH 5.5): 15312.89
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8615.00
    ACD/KOC (pH 7.4): 22785.84
    Polar Surface Area: 41 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 263.9±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-012  (Modified Grain method)
    Subcooled liquid VP: 6.68E-010 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):  0.573
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.278E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -7.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4072
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1800
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6783
 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):  8.91E-008 Pa (6.68E-010 mm Hg)
  Log Koa (Koawin est  ): 12.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.7 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8471 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.666E+005
      Log Koc:  5.938 

 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 = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.799E+006  hours   (1.166E+005 days)
    Half-Life from Model Lake : 3.054E+007  hours   (1.272E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.1             3.67         1000       
   Water     12.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  19.9            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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