ChemSpider 2D Image | 4-Chloro-3-nitro-N-{1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}benzamide | C21H22ClN5O3

4-Chloro-3-nitro-N-{1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}benzamide

  • Molecular FormulaC21H22ClN5O3
  • Average mass427.884 Da
  • Monoisotopic mass427.141113 Da
  • ChemSpider ID1031227

More details:

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

4-Chlor-3-nitro-N-{1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}benzamid [German] [ACD/IUPAC Name]
4-Chloro-3-nitro-N-{1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}benzamide [ACD/IUPAC Name]
4-Chloro-3-nitro-N-{1-[2-(1-pipéridinyl)éthyl]-1H-benzimidazol-2-yl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-3-nitro-N-[1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
4-Chloro-3-nitro-N-[1-(2-piperidin-1-yl-ethyl)-1H-benzoimidazol-2-yl]-benzamide
4-chloro-3-nitro-N-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}benzamide

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: 1.689
Molar Refractivity: 114.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 5.57
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 29.09
ACD/KOC (pH 7.4): 141.23
Polar Surface Area: 96 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 299.3±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-012 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):  0.1049
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.554E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -15.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0613
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5684  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4455
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6391
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 20.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  6.34E+007 
   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 = 303.5963 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.366 Min
   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    :  1.504E+005
      Log Koc:  5.177 

 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 = 2.818 (BCF = 657.5)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.441E+014  hours   (1.434E+013 days)
    Half-Life from Model Lake : 3.753E+015  hours   (1.564E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       6.83e-006       0.846        1000       
   Water     3.5             4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  6.31            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

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