ChemSpider 2D Image | N-[1-(1H-Benzimidazol-2-yl)-2-methylpropyl]-3-chlorobenzamide | C18H18ClN3O

N-[1-(1H-Benzimidazol-2-yl)-2-methylpropyl]-3-chlorobenzamide

  • Molecular FormulaC18H18ClN3O
  • Average mass327.808 Da
  • Monoisotopic mass327.113831 Da
  • ChemSpider ID2599840

More details:

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

Benzamide, N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-chloro- [ACD/Index Name]
N-[1-(1H-Benzimidazol-2-yl)-2-methylpropyl]-3-chlorbenzamid [German] [ACD/IUPAC Name]
N-[1-(1H-Benzimidazol-2-yl)-2-methylpropyl]-3-chlorobenzamide [ACD/IUPAC Name]
N-[1-(1H-Benzimidazol-2-yl)-2-méthylpropyl]-3-chlorobenzamide [French] [ACD/IUPAC Name]
338422-98-3 [RN]
MFCD00244063 [MDL number]
N-(1-(1H-1,3-BENZIMIDAZOL-2-YL)-2-METHYLPROPYL)-3-CHLOROBENZENECARBOXAMIDE
N-(1-(1H-benzo[d]imidazol-2-yl)-2-methylpropyl)-3-chlorobenzamide
N-(1-benzimidazol-2-yl-2-methylpropyl)(3-chlorophenyl)carboxamide
N-[1-(1H-1,3-benzimidazol-2-yl)-2-methylpropyl]-3-chlorobenzenecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01388493 [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: 563.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.8±25.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 178.43
    ACD/KOC (pH 5.5): 1248.86
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 280.31
    ACD/KOC (pH 7.4): 1961.99
    Polar Surface Area: 58 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 258.7±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  2.53
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6192
   Biowin2 (Non-Linear Model)     :   0.2748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2139  (months      )
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1242
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1894
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 15.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  1.71E+003 
   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 = 103.9911 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 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    :  1.604E+004
      Log Koc:  4.205 

 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 = 2.476 (BCF = 299)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.29E+010  hours   (9.54E+008 days)
    Half-Life from Model Lake : 2.498E+011  hours   (1.041E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00105         2.47         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.37            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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