ChemSpider 2D Image | N-{1-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide | C18H18ClN3O

N-{1-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide

  • Molecular FormulaC18H18ClN3O
  • Average mass327.808 Da
  • Monoisotopic mass327.113831 Da
  • ChemSpider ID2221490

More details:

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

Acetamide, N-[1-[1-[(2-chlorophenyl)methyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-{1-[1-(2-Chlorbenzyl)-1H-benzimidazol-2-yl]ethyl}acetamid [German] [ACD/IUPAC Name]
N-{1-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide [ACD/IUPAC Name]
N-{1-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]éthyl}acétamide [French] [ACD/IUPAC Name]
D011-5253
N-({1-[(2-chlorophenyl)methyl]benzimidazol-2-yl}ethyl)acetamide
N-{1-[1-(2-Chloro-benzyl)-1H-benzoimidazol-2-yl]-ethyl}-acetamide

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

NCGC00114830-01 [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: 579.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±27.3 °C
Index of Refraction: 1.629
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 194.77
ACD/KOC (pH 5.5): 1481.70
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.48
ACD/KOC (pH 7.4): 1601.14
Polar Surface Area: 47 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 261.9±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  7.516
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.657E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6192
   Biowin2 (Non-Linear Model)     :   0.2748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2139  (months      )
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1292
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0309
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 14.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  97.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7371 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.009E+004
      Log Koc:  4.603 

 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 = 2.049 (BCF = 112)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.629E+009  hours   (1.929E+008 days)
    Half-Life from Model Lake :  5.05E+010  hours   (2.104E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.000734        2.52         1000       
   Water     9.13            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.938           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement