ChemSpider 2D Image | N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-chlorobenzamide | C16H14ClN3O

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

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID639889

More details:






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

Benzamide, N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro- [ACD/Index Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-chlorbenzamid [German] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-chlorobenzamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)éthyl]-4-chlorobenzamide [French] [ACD/IUPAC Name]
301228-32-0 [RN]
MFCD00791227
N-(2-(1H-benzo[d]imidazol-2-yl)ethyl)-4-chlorobenzamide
N-(2-benzimidazol-2-ylethyl)(4-chlorophenyl)carboxamide
N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-chlorobenzamide
N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-chloro-benzamide

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

BAS 00681913 [DBID]
ZINC00146664 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 598.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.7±25.9 °C
Index of Refraction: 1.674
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 44.10
ACD/KOC (pH 5.5): 392.01
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.19
ACD/KOC (pH 7.4): 1059.39
Polar Surface Area: 58 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 224.6±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) =  3.29

 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):  19.13
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.474E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -11.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.259
      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)    :   0.0126
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9933
 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  ): 15.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.8 
       Octanol/air (Koa) model:  446 
   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 = 102.0639 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 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    :  5869
      Log Koc:  3.769 

 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 = 1.833 (BCF = 68)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.854E+010  hours   (1.606E+009 days)
    Half-Life from Model Lake : 4.205E+011  hours   (1.752E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000362        2.52         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.492           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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