ChemSpider 2D Image | N-{1-Methyl-2-[(4-methyl-1-piperidinyl)methyl]-1H-benzimidazol-5-yl}-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide | C27H36N4O2

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

  • Molecular FormulaC27H36N4O2
  • Average mass448.600 Da
  • Monoisotopic mass448.283813 Da
  • ChemSpider ID20314849

More details:

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

Acetamide, 2-[4-(1,1-dimethylethyl)phenoxy]-N-[1-methyl-2-[(4-methyl-1-piperidinyl)methyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]
N-{1-Methyl-2-[(4-methyl-1-piperidinyl)methyl]-1H-benzimidazol-5-yl}-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-{1-Methyl-2-[(4-methyl-1-piperidinyl)methyl]-1H-benzimidazol-5-yl}-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-{1-Méthyl-2-[(4-méthyl-1-pipéridinyl)méthyl]-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-(4-methyl-piperidin-1-ylmethyl)-1H-benzoimidazol-5-yl]-acetamide
2-(4-tert-butylphenoxy)-N-{1-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1H-benzimidazol-5-yl}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: 659.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.6±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 132.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 18.70
ACD/KOC (pH 5.5): 64.39
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 942.35
ACD/KOC (pH 7.4): 3245.23
Polar Surface Area: 59 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 388.6±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-015  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.02051
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28072 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 :   5.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.094E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -13.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4868
   Biowin2 (Non-Linear Model)     :   0.0856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6285  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1732
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4507
 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):  3.25E-010 Pa (2.44E-012 mm Hg)
  Log Koa (Koawin est  ): 19.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+003 
       Octanol/air (Koa) model:  5.66E+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 = 247.0139 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 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    :  1.485E+006
      Log Koc:  6.172 

 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 = 3.691 (BCF = 4910)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.335E+012  hours   (9.731E+010 days)
    Half-Life from Model Lake : 2.548E+013  hours   (1.062E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.000426        1.04         1000       
   Water     1.66            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  33              3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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