ChemSpider 2D Image | N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-4-nitrobenzamide | C21H16N4O3

N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-4-nitrobenzamide

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID939870

More details:

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

Benzamide, N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-4-nitro- [ACD/Index Name]
N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-4-nitrobenzamide [ACD/IUPAC Name]
N-[5-(1H-Benzimidazol-2-yl)-2-méthylphényl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
312633-29-7 [RN]
AC1LL29Y
AGN-PC-0K0K38
AKOS000544663
DZHGSASWYUBVBF-UHFFFAOYSA-N
MolPort-001-945-070
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2187/0091977 [DBID]
AK-778/37026076 [DBID]
BAS 00734398 [DBID]
ZINC00828032 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.734
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 292.21
    ACD/KOC (pH 5.5): 1817.11
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 425.65
    ACD/KOC (pH 7.4): 2646.91
    Polar Surface Area: 104 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 267.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-016  (Modified Grain method)
    Subcooled liquid VP: 2.88E-013 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):  1.866
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.092E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -14.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5300
   Biowin2 (Non-Linear Model)     :   0.1796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0776  (months      )
   Biowin4 (Primary Survey Model) :   3.3390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3248
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3674
 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):  3.84E-011 Pa (2.88E-013 mm Hg)
  Log Koa (Koawin est  ): 18.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+004 
       Octanol/air (Koa) model:  6.98E+005 
   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 =  89.2743 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 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    :  1.707E+004
      Log Koc:  4.232 

 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 = 2.000 (BCF = 100.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.064E+013  hours   (1.693E+012 days)
    Half-Life from Model Lake : 4.434E+014  hours   (1.847E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000936        2.88         1000       
   Water     9.24            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.816           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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