ChemSpider 2D Image | N-[3-(1H-Benzimidazol-2-yl)propyl]-4-chlorobenzamide | C17H16ClN3O

N-[3-(1H-Benzimidazol-2-yl)propyl]-4-chlorobenzamide

  • Molecular FormulaC17H16ClN3O
  • Average mass313.781 Da
  • Monoisotopic mass313.098175 Da
  • ChemSpider ID1614008

More details:






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

Benzamide, N-[3-(1H-benzimidazol-2-yl)propyl]-4-chloro- [ACD/Index Name]
N-[3-(1H-Benzimidazol-2-yl)propyl]-4-chlorbenzamid [German] [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-2-yl)propyl]-4-chlorobenzamide [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-2-yl)propyl]-4-chlorobenzamide [French] [ACD/IUPAC Name]
N-(3-(1H-benzimidazol-2-yl)propyl)-4-chlorobenzamide
N-(3-benzimidazol-2-ylpropyl)(4-chlorophenyl)carboxamide
ZINC03852553

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

EU-0022718 [DBID]
ZINC02721567 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.2±27.3 °C
Index of Refraction: 1.659
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 36.87
ACD/KOC (pH 5.5): 314.76
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.54
ACD/KOC (pH 7.4): 1157.21
Polar Surface Area: 58 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 241.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  6.026
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.379E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -11.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6806
   Biowin2 (Non-Linear Model)     :   0.4516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1701  (months      )
   Biowin4 (Primary Survey Model) :   3.3666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0203
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9673
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 15.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  1.04E+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 = 103.4770 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 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    :  1.082E+004
      Log Koc:  4.034 

 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 = 2.211 (BCF = 162.4)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.972E+010  hours   (1.238E+009 days)
    Half-Life from Model Lake : 3.242E+011  hours   (1.351E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000945        2.48         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.54            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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