ChemSpider 2D Image | 4-Chloro-N-(1-ethyl-1H-benzimidazol-2-yl)benzamide | C16H14ClN3O

4-Chloro-N-(1-ethyl-1H-benzimidazol-2-yl)benzamide

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID669540

More details:

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

4-Chlor-N-(1-ethyl-1H-benzimidazol-2-yl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(1-ethyl-1H-benzimidazol-2-yl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(1-éthyl-1H-benzimidazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(1-ethyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
342383-68-0 [RN]
4-Chloro-N-(1-ethyl-1H-benzoimidazol-2-yl)-benzamide
4-chloro-N-(1-ethylbenzimidazol-2-yl)benzamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

BAS 01365293 [DBID]
BIM-0007751.P001 [DBID]
CBMicro_007977 [DBID]
ZINC00241434 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    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: 4.18
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 325.88
    ACD/KOC (pH 5.5): 2010.23
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 438.57
    ACD/KOC (pH 7.4): 2705.39
    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) =  4.18

 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):  3.291
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.458E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -10.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6326
   Biowin2 (Non-Linear Model)     :   0.3607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0687
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9511
 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  ): 14.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  52.2 
   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 = 202.3517 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 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    :  7489
      Log Koc:  3.874 

 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 = 2.522 (BCF = 332.4)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.826E+008  hours   (2.427E+007 days)
    Half-Life from Model Lake : 6.355E+009  hours   (2.648E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00293         1.27         1000       
   Water     11              900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  3.95            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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