ChemSpider 2D Image | N-[1-Methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide | C26H34N4O2

N-[1-Methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide

  • Molecular FormulaC26H34N4O2
  • Average mass434.574 Da
  • Monoisotopic mass434.268188 Da
  • ChemSpider ID20314829

More details:

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

Acetamide, 2-[4-(1,1-dimethylethyl)phenoxy]-N-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]- [ACD/Index Name]
N-[1-Methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-[1-Methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-[1-Méthyl-2-(1-pipéridinylméthyl)-1H-benzimidazol-5-yl]-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-(4-tert-Butyl-phenoxy)-N-(1-methyl-2-piperidin-1-ylmethyl-1H-benzoimidazol-5-yl)-acetamide
2-(4-tert-butylphenoxy)-N-[1-methyl-2-(piperidin-1-ylmethyl)-1H-benzimidazol-5-yl]acetamide
2-(4-tert-butylphenoxy)-N-[1-methyl-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]acetamide
948463-32-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 657.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 351.6±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 128.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 12.37
    ACD/KOC (pH 5.5): 48.90
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 616.32
    ACD/KOC (pH 7.4): 2435.43
    Polar Surface Area: 59 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 373.4±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-015  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.05712
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.846E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -13.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4935
   Biowin2 (Non-Linear Model)     :   0.1026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6595  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1246
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5306
 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):  5.37E-010 Pa (4.03E-012 mm Hg)
  Log Koa (Koawin est  ): 19.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E+003 
       Octanol/air (Koa) model:  2.92E+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 = 245.3246 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 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    :  9.17E+005
      Log Koc:  5.962 

 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 = 3.370 (BCF = 2342)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.051E+012  hours   (1.271E+011 days)
    Half-Life from Model Lake : 3.329E+013  hours   (1.387E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.000228        1.05         1000       
   Water     2.4             4.32e+003    1000       
   Soil      75.8            8.64e+003    1000       
   Sediment  21.8            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

    Click to predict properties on the Chemicalize site


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