ChemSpider 2D Image | 2-(2-Isopropyl-5-methylphenoxy)-N-{1-methyl-2-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-5-yl}acetamide | C27H36N4O2

2-(2-Isopropyl-5-methylphenoxy)-N-{1-methyl-2-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-5-yl}acetamide

  • Molecular FormulaC27H36N4O2
  • Average mass448.600 Da
  • Monoisotopic mass448.283813 Da
  • ChemSpider ID4070171

More details:

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

2-(2-Isopropyl-5-methylphenoxy)-N-{1-methyl-2-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-5-yl}acetamid [German] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-N-{1-methyl-2-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-5-yl}acetamide [ACD/IUPAC Name]
2-(2-Isopropyl-5-méthylphénoxy)-N-{1-méthyl-2-[2-(1-pipéridinyl)éthyl]-1H-benzimidazol-5-yl}acétamide [French] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-N-{1-methyl-2-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-5-yl}acetamide
Acetamide, 2-[5-methyl-2-(1-methylethyl)phenoxy]-N-[1-methyl-2-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]
896600-04-7 [RN]
N-[1-methyl-2-(2-piperidin-1-ylethyl)benzimidazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
N-{1-methyl-2-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-5-yl}-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 685.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.1±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 132.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 3.39
    ACD/KOC (pH 5.5): 11.50
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 100.60
    ACD/KOC (pH 7.4): 341.13
    Polar Surface Area: 59 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 384.1±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-015  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.01476
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18834 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 :   4.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.999E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -13.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8348
   Biowin2 (Non-Linear Model)     :   0.7477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6161  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1614
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5629
 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):  2E-010 Pa (1.5E-012 mm Hg)
  Log Koa (Koawin est  ): 19.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+004 
       Octanol/air (Koa) model:  1.01E+007 
   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 = 292.1378 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.361 Min
   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    :  1.935E+006
      Log Koc:  6.287 

 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 = 3.820 (BCF = 6605)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.812E+012  hours   (1.172E+011 days)
    Half-Life from Model Lake : 3.068E+013  hours   (1.278E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.000532        0.879        1000       
   Water     1.41            4.32e+003    1000       
   Soil      61.4            8.64e+003    1000       
   Sediment  37.2            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

    Click to predict properties on the Chemicalize site


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