ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)-2-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]acetamide | C29H33N3O3

N-(2-Ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)-2-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]acetamide

  • Molecular FormulaC29H33N3O3
  • Average mass471.591 Da
  • Monoisotopic mass471.252197 Da
  • ChemSpider ID2193716

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-(phenoxymethyl)- [ACD/Index Name]
N-(2-Ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)-2-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]acetamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)-2-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]acetamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-N-(1-méthoxy-2-propanyl)-2-[2-(phénoxyméthyl)-1H-benzimidazol-1-yl]acétamide [French] [ACD/IUPAC Name]
433702-64-8 [RN]
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)-2-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]acetamide
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)-2-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]acetamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 665.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 356.2±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 139.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.31
    ACD/LogD (pH 5.5): 5.88
    ACD/BCF (pH 5.5): 17078.79
    ACD/KOC (pH 5.5): 37023.51
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 17451.98
    ACD/KOC (pH 7.4): 37832.51
    Polar Surface Area: 57 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 417.9±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-015  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  0.007954
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.534E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -13.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7552
   Biowin2 (Non-Linear Model)     :   0.6847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9083  (months      )
   Biowin4 (Primary Survey Model) :   3.3080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2895
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5915
 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):  4.37E-010 Pa (3.28E-012 mm Hg)
  Log Koa (Koawin est  ): 19.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E+003 
       Octanol/air (Koa) model:  2.87E+006 
   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 = 172.9813 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 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    :  1.238E+005
      Log Koc:  5.093 

 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 = 3.931 (BCF = 8522)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.941E+011  hours   (2.476E+010 days)
    Half-Life from Model Lake : 6.481E+012  hours   (2.701E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00261         1.48         1000       
   Water     2.46            1.44e+003    1000       
   Soil      48.3            2.88e+003    1000       
   Sediment  49.2            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

    Click to predict properties on the Chemicalize site


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