ChemSpider 2D Image | N-[3-(1H-Benzimidazol-2-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide | C23H21N3O2

N-[3-(1H-Benzimidazol-2-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide

  • Molecular FormulaC23H21N3O2
  • Average mass371.432 Da
  • Monoisotopic mass371.163391 Da
  • ChemSpider ID3327828

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

Acetamide, N-[3-(1H-benzimidazol-2-yl)phenyl]-2-(3,5-dimethylphenoxy)- [ACD/Index Name]
N-[3-(1H-Benzimidazol-2-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-2-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-2-yl)phényl]-2-(3,5-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
518009-66-0 [RN]
AC1N3LAB
AGN-PC-0L5KWM
AKOS000452514
CHEMBL1314864
HMS1809H03
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00103064-01 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 111.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 902.34
    ACD/KOC (pH 5.5): 3929.64
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1487.10
    ACD/KOC (pH 7.4): 6476.26
    Polar Surface Area: 67 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 294.4±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-012 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):  0.2836
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0221
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1163  (months      )
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1517
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3211
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 18.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  4.26E+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 = 235.2110 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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    :  4.356E+004
      Log Koc:  4.639 

 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 = 3.095 (BCF = 1245)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.403E+011  hours   (3.918E+010 days)
    Half-Life from Model Lake : 1.026E+013  hours   (4.274E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00652         1.09         1000       
   Water     7.23            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  18.9            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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