ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)-N-(4-chlorobenzyl)acetamide | C16H14ClN3O

2-(1H-Benzimidazol-2-yl)-N-(4-chlorobenzyl)acetamide

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID1760827

More details:






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

1H-Benzimidazole-2-acetamide, N-[(4-chlorophenyl)methyl]- [ACD/Index Name]
2-(1H-Benzimidazol-2-yl)-N-(4-chlorbenzyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-N-(4-chlorobenzyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-N-(4-chlorobenzyl)acétamide [French] [ACD/IUPAC Name]
2-(1H-Benzoimidazol-2-yl)-N-(4-chloro-benzyl)-acetamide
2-(1H-1,3-benzodiazol-2-yl)-N-[(4-chlorophenyl)methyl]acetamide
519152-78-4 [RN]
MFCD03480257 [MDL number]

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

Enamine_003288 [DBID]
ZINC03239656 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.4±28.7 °C
Index of Refraction: 1.675
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 69.17
ACD/KOC (pH 5.5): 653.47
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.78
ACD/KOC (pH 7.4): 923.73
Polar Surface Area: 58 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 223.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-012  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  73.35
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -12.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.092
      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)    :  -0.0925
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0266
 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):  6.85E-008 Pa (5.14E-010 mm Hg)
  Log Koa (Koawin est  ): 15.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.8 
       Octanol/air (Koa) model:  303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1555 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.269 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    :  1.407E+004
      Log Koc:  4.148 

 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 = 1.306 (BCF = 20.24)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+011  hours   (5.234E+009 days)
    Half-Life from Model Lake :  1.37E+012  hours   (5.71E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000126        2.54         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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