ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)-N-[(E)-pyridin-3-ylmethylene]aniline | C19H14N4

2-(1H-Benzimidazol-2-yl)-N-[(E)-pyridin-3-ylmethylene]aniline

  • Molecular FormulaC19H14N4
  • Average mass298.341 Da
  • Monoisotopic mass298.121857 Da
  • ChemSpider ID801089

  • 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-(3-pyridinyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-[2-(1H-Benzimidazol-2-yl)phenyl]-1-(3-pyridinyl)methanimine [ACD/IUPAC Name]
(E)-N-[2-(1H-Benzimidazol-2-yl)phényl]-1-(3-pyridinyl)méthanimine [French] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-N-[(E)-pyridin-3-ylmethylene]aniline
Benzenamine, 2-(1H-benzimidazol-2-yl)-N-[(1E)-3-pyridinylmethylene]- [ACD/Index Name]
(E)-2-(1H-benzo[d]imidazol-2-yl)-N-(pyridin-3-ylmethylene)aniline
1448008-51-2 [RN]
2-(1H-benzimidazol-2-yl)-N-[(E)-pyridin-3-ylmethylidene]aniline
N-[2-(1H-BENZIMIDAZOL-2-YL)PHENYL]-1-PYRIDIN-3-YLMETHANIMINE

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

ZINC00504088 [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: 590.3±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.8±31.8 °C
    Index of Refraction: 1.682
    Molar Refractivity: 92.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 166.47
    ACD/KOC (pH 5.5): 1206.07
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 248.54
    ACD/KOC (pH 7.4): 1800.74
    Polar Surface Area: 54 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 243.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-009 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):  662.1
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.92 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 :   6.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.625E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -10.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4509
   Biowin2 (Non-Linear Model)     :   0.0539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1201
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3651
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  9.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0743 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.858 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    :  5.241E+005
      Log Koc:  5.719 

 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 = 1.624 (BCF = 42.1)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.503E+009  hours   (6.261E+007 days)
    Half-Life from Model Lake : 1.639E+010  hours   (6.83E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00471         3.72         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.309           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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