ChemSpider 2D Image | N-[(E)-(3-Nitrophenyl)methylene]-2-phenyl-1H-benzimidazol-5-amine | C20H14N4O2

N-[(E)-(3-Nitrophenyl)methylene]-2-phenyl-1H-benzimidazol-5-amine

  • Molecular FormulaC20H14N4O2
  • Average mass342.351 Da
  • Monoisotopic mass342.111664 Da
  • ChemSpider ID663471

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(3-Nitrophenyl)-N-(2-phenyl-1H-benzimidazol-6-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(3-Nitrophenyl)-N-(2-phenyl-1H-benzimidazol-6-yl)methanimine [ACD/IUPAC Name]
(E)-1-(3-Nitrophényl)-N-(2-phényl-1H-benzimidazol-6-yl)méthanimine [French] [ACD/IUPAC Name]
1H-benzimidazol-5-amine, N-[(1E)-(3-nitrophenyl)methylene]-2-phenyl-
1H-Benzimidazol-6-amine, N-[(1E)-(3-nitrophenyl)methylene]-2-phenyl- [ACD/Index Name]
N-[(E)-(3-Nitrophenyl)methylene]-2-phenyl-1H-benzimidazol-5-amine
(3-Nitro-benzylidene)-(2-phenyl-1H-benzoimidazol-5-yl)-amine
5-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-phenylbenzimidazole
N-(3-nitrobenzylidene)-2-phenyl-1H-benzimidazol-6-amine
N-[(1E)-(3-nitrophenyl)methylene]-2-phenyl-1H-benzimidazol-6-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0662/0030800 [DBID]
ZINC00223180 [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: 598.9±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.0±31.8 °C
Index of Refraction: 1.690
Molar Refractivity: 99.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 191.13
ACD/KOC (pH 5.5): 1079.48
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 584.78
ACD/KOC (pH 7.4): 3302.77
Polar Surface Area: 87 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 259.9±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-022  (Modified Grain method)
    Subcooled liquid VP: 1.1E-018 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
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3167 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 :   5.61E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.339E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -19.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7122
   Biowin2 (Non-Linear Model)     :   0.4830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2298
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4955
 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):  1.47E-016 Pa (1.1E-018 mm Hg)
  Log Koa (Koawin est  ): 21.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+010 
       Octanol/air (Koa) model:  7.06E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6438 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.237E+005
      Log Koc:  5.627 

 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 = 0.705 (BCF = 5.067)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+018  hours   (8.058E+016 days)
    Half-Life from Model Lake :  2.11E+019  hours   (8.79E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0125          6.48         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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