ChemSpider 2D Image | N-{3-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]propyl}propanamide | C20H22ClN3O

N-{3-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]propyl}propanamide

  • Molecular FormulaC20H22ClN3O
  • Average mass355.861 Da
  • Monoisotopic mass355.145142 Da
  • ChemSpider ID3941890

More details:






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

N-{3-[1-(2-Chlorbenzyl)-1H-benzimidazol-2-yl]propyl}propanamid [German] [ACD/IUPAC Name]
N-{3-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]propyl}propanamide [ACD/IUPAC Name]
N-{3-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]propyl}propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[3-[1-[(2-chlorophenyl)methyl]-1H-benzimidazol-2-yl]propyl]- [ACD/Index Name]
872348-04-4 [RN]
C20H22ClN3O
N-(3-{1-[(2-chlorophenyl)methyl]benzimidazol-2-yl}propyl)propanamide
N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]propanamide
N-{3-[1-(2-Chloro-benzyl)-1H-benzoimidazol-2-yl]-propyl}-propionamide

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

ZINC05545865 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 615.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.2±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 490.32
ACD/KOC (pH 5.5): 2655.97
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 692.28
ACD/KOC (pH 7.4): 3749.93
Polar Surface Area: 47 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 294.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.6395
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.519E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -10.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6605
   Biowin2 (Non-Linear Model)     :   0.3118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0771  (months      )
   Biowin4 (Primary Survey Model) :   3.3059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1108
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0282
 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):  4.51E-008 Pa (3.38E-010 mm Hg)
  Log Koa (Koawin est  ): 15.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.6 
       Octanol/air (Koa) model:  635 
   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 = 106.0626 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 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    :  1.594E+005
      Log Koc:  5.202 

 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 = 2.862 (BCF = 727.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.741E+009  hours   (1.142E+008 days)
    Half-Life from Model Lake :  2.99E+010  hours   (1.246E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00661         2.42         1000       
   Water     7.8             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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