ChemSpider 2D Image | N-[2-(2-Acetamidoethyl)-1-methyl-1H-benzimidazol-5-yl]-4-nitrobenzamide | C19H19N5O4

N-[2-(2-Acetamidoethyl)-1-methyl-1H-benzimidazol-5-yl]-4-nitrobenzamide

  • Molecular FormulaC19H19N5O4
  • Average mass381.385 Da
  • Monoisotopic mass381.143707 Da
  • ChemSpider ID4070750

More details:

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

Benzamide, N-[2-[2-(acetylamino)ethyl]-1-methyl-1H-benzimidazol-5-yl]-4-nitro- [ACD/Index Name]
N-[2-(2-Acetamidoethyl)-1-methyl-1H-benzimidazol-5-yl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[2-(2-Acetamidoethyl)-1-methyl-1H-benzimidazol-5-yl]-4-nitrobenzamide [ACD/IUPAC Name]
N-[2-(2-Acétamidoéthyl)-1-méthyl-1H-benzimidazol-5-yl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
895831-84-2 [RN]
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
N-[2-(2-Acetylamino-ethyl)-1-methyl-1H-benzoimidazol-5-yl]-4-nitro-benzamide
N-{2-[2-(acetylamino)ethyl]-1-methyl-1H-benzimidazol-5-yl}-4-nitrobenzamide

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

ZINC02202450 [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: 630.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.1±28.7 °C
    Index of Refraction: 1.666
    Molar Refractivity: 102.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 8.32
    ACD/KOC (pH 5.5): 144.76
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.40
    ACD/KOC (pH 7.4): 198.43
    Polar Surface Area: 122 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 275.9±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):  696.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-016  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  45.69
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.746E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -15.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7359
   Biowin2 (Non-Linear Model)     :   0.7396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0035  (months      )
   Biowin4 (Primary Survey Model) :   3.5314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3048
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4367
 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):  2.81E-011 Pa (2.11E-013 mm Hg)
  Log Koa (Koawin est  ): 17.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+005 
       Octanol/air (Koa) model:  7.31E+004 
   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 = 126.0750 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 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    :  9721
      Log Koc:  3.988 

 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 = 0.698 (BCF = 4.994)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.11E+014  hours   (8.79E+012 days)
    Half-Life from Model Lake : 2.301E+015  hours   (9.589E+013 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       0.000417        2.04         1000       
   Water     27.3            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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