ChemSpider 2D Image | N-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]propanamide | C17H16ClN3O

N-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]propanamide

  • Molecular FormulaC17H16ClN3O
  • Average mass313.781 Da
  • Monoisotopic mass313.098175 Da
  • ChemSpider ID682760

More details:






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

N-[1-(4-Chlorbenzyl)-1H-benzimidazol-2-yl]propanamid [German] [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]propanamide [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[1-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
333771-29-2 [RN]
C17H16ClN3O
N-[1-(4-Chloro-benzyl)-1H-benzoimidazol-2-yl]-propionamide
N-[1-(4-chlorobenzyl)benzimidazol-2-yl]propionamide
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propanamide

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

BAS 01006775 [DBID]
BIM-0042470.P001 [DBID]
CBMicro_042517 [DBID]
ZINC00274847 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 538.80
ACD/KOC (pH 5.5): 2986.40
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 640.37
ACD/KOC (pH 7.4): 3549.36
Polar Surface Area: 47 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 246.7±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-009 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):  2.204
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -10.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6259
   Biowin2 (Non-Linear Model)     :   0.3162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2449  (months      )
   Biowin4 (Primary Survey Model) :   3.4351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0287
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9584
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8360 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.312E+004
      Log Koc:  4.520 

 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 = 2.605 (BCF = 402.3)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+009  hours   (6.078E+007 days)
    Half-Life from Model Lake : 1.591E+010  hours   (6.63E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00156         1.26         1000       
   Water     8.29            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5               1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement