ChemSpider 2D Image | N-(4-Chlorophenyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide | C16H14ClN3O

N-(4-Chlorophenyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID2262494

More details:






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

1H-Benzimidazole-1-acetamide, N-(4-chlorophenyl)-2-methyl- [ACD/Index Name]
N-(4-Chlorophenyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-(2-méthyl-1H-benzimidazol-1-yl)acétamide [French] [ACD/IUPAC Name]
N-(4-Chloro-phenyl)-2-(2-methyl-benzoimidazol-1-yl)-acetamide
N-(4-Chlorphenyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamid [German] [ACD/IUPAC Name]
1H-1,3-Benzimidazole-1-acetamide, N-(4-chlorophenyl)-2-methyl-

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

BAS 11152779 [DBID]
ZINC04385769 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.6±25.9 °C
Index of Refraction: 1.649
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 151.89
ACD/KOC (pH 5.5): 1225.82
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.85
ACD/KOC (pH 7.4): 1378.82
Polar Surface Area: 47 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 230.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-011  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  6.213
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6872
   Biowin2 (Non-Linear Model)     :   0.5012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2011  (months      )
   Biowin4 (Primary Survey Model) :   3.3868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1098
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2433
 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):  7.05E-007 Pa (5.29E-009 mm Hg)
  Log Koa (Koawin est  ): 14.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  81.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4433 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2865
      Log Koc:  3.457 

 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 = 2.273 (BCF = 187.5)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.891E+009  hours   (7.88E+007 days)
    Half-Life from Model Lake : 2.063E+010  hours   (8.596E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000627        2.61         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.85            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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