ChemSpider 2D Image | N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-2-(2-chlorophenoxy)acetamide | C22H18ClN3O2

N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-2-(2-chlorophenoxy)acetamide

  • Molecular FormulaC22H18ClN3O2
  • Average mass391.850 Da
  • Monoisotopic mass391.108765 Da
  • ChemSpider ID1107452

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

Acetamide, N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-(2-chlorophenoxy)- [ACD/Index Name]
N-[5-(1H-1,3-benzodiazol-2-yl)-2-methylphenyl]-2-(2-chlorophenoxy)acetamide
N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-2-(2-chlorophenoxy)acetamide [ACD/IUPAC Name]
N-[5-(1H-Benzimidazol-2-yl)-2-méthylphényl]-2-(2-chlorophénoxy)acétamide [French] [ACD/IUPAC Name]
N-[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]-2-(2-chlorphenoxy)acetamid [German] [ACD/IUPAC Name]
432527-60-1 [RN]
AB00120722-01
AC1LQAED
AGN-PC-0K3MLC
AKOS000470182
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01150585 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.695
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2224.80
    ACD/KOC (pH 5.5): 7568.35
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3548.81
    ACD/KOC (pH 7.4): 12072.37
    Polar Surface Area: 67 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 290.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-016  (Modified Grain method)
    Subcooled liquid VP: 6.53E-013 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):  0.5314
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.122E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -13.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7753
   Biowin2 (Non-Linear Model)     :   0.7202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9394  (months      )
   Biowin4 (Primary Survey Model) :   3.3311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0557
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3516
 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):  8.71E-011 Pa (6.53E-013 mm Hg)
  Log Koa (Koawin est  ): 17.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+004 
       Octanol/air (Koa) model:  2.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6706 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 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    :  4.54E+004
      Log Koc:  4.657 

 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 = 2.736 (BCF = 544.7)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+012  hours   (5.977E+010 days)
    Half-Life from Model Lake : 1.565E+013  hours   (6.52E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00903         2.58         1000       
   Water     8.35            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  7.51            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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