ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-2-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-(1-methoxy-2-propanyl)acetamide | C23H29N3O3

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

  • Molecular FormulaC23H29N3O3
  • Average mass395.495 Da
  • Monoisotopic mass395.220886 Da
  • ChemSpider ID2193300

More details:

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

1H-Benzimidazole-1-acetamide, N-(2-ethyl-6-methylphenyl)-2-(hydroxymethyl)-N-(2-methoxy-1-methylethyl)- [ACD/Index Name]
N-(2-Ethyl-6-methyl-phenyl)-2-(2-hydroxymethyl-benzoimidazol-1-yl)-N-(2-methoxy-1-methyl-ethyl)-acetamide
N-(2-Ethyl-6-methylphenyl)-2-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-(1-methoxy-2-propanyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-2-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-(1-methoxy-2-propanyl)acetamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-2-[2-(hydroxyméthyl)-1H-benzimidazol-1-yl]-N-(1-méthoxy-2-propanyl)acétamide [French] [ACD/IUPAC Name]
433329-07-8 [RN]
MFCD03130163
N-(2-ethyl-6-methylphenyl)-2-(2-(hydroxymethyl)-1H-benzo[d]imidazol-1-yl)-N-(1-methoxypropan-2-yl)acetamide
N-(2-ethyl-6-methylphenyl)-2-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
N-(2-ethyl-6-methylphenyl)-2-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04881026 [DBID]
MLS000121130 [DBID]
SMR000118606 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 610.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 323.3±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 114.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.86
    ACD/KOC (pH 5.5): 1420.75
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.94
    ACD/KOC (pH 7.4): 1437.24
    Polar Surface Area: 68 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 341.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-016  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  4.89
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.821E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -15.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6901
   Biowin2 (Non-Linear Model)     :   0.2547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1383
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3778
 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):  2.16E-011 Pa (1.62E-013 mm Hg)
  Log Koa (Koawin est  ): 18.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+005 
       Octanol/air (Koa) model:  6.78E+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 = 149.1889 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 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    :  409.4
      Log Koc:  2.612 

 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 = 1.197 (BCF = 15.73)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.433E+013  hours   (2.68E+012 days)
    Half-Life from Model Lake : 7.018E+014  hours   (2.924E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00129         1.72         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.559           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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