ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide | C23H29N3O2

N-(2-Ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID2193725

More details:

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

1H-Benzimidazole-1-acetamide, N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)-2-methyl- [ACD/Index Name]
N-(2-Ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-N-(1-méthoxy-2-propanyl)-2-(2-méthyl-1H-benzimidazol-1-yl)acétamide [French] [ACD/IUPAC Name]
433702-74-0 [RN]
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)-2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamide
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)-2-(2-methyl-1H-benzo[d]imidazol-1-yl)acetamide
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)-2-(2-methylbenzimidazol-1-yl)acetamide
N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 572.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.1±30.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 113.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1073.60
    ACD/KOC (pH 5.5): 4962.02
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1214.42
    ACD/KOC (pH 7.4): 5612.85
    Polar Surface Area: 47 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 342.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.3442
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.689E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -10.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5937
   Biowin2 (Non-Linear Model)     :   0.1999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0731  (months      )
   Biowin4 (Primary Survey Model) :   3.2903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1546
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8750
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 15.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.4428 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7004
      Log Koc:  3.845 

 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 = 2.975 (BCF = 943.3)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+009  hours   (9.62E+007 days)
    Half-Life from Model Lake : 2.519E+010  hours   (1.049E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00253         1.71         1000       
   Water     7.18            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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