ChemSpider 2D Image | N-(2-{1-[3-(2-Methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide | C26H33N3O2

N-(2-{1-[3-(2-Methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide

  • Molecular FormulaC26H33N3O2
  • Average mass419.559 Da
  • Monoisotopic mass419.257263 Da
  • ChemSpider ID11087820

More details:

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

Cyclohexanecarboxamide, N-[2-[1-[3-(2-methylphenoxy)propyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-(2-{1-[3-(2-Methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(2-{1-[3-(2-Methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(2-{1-[3-(2-Méthylphénoxy)propyl]-1H-benzimidazol-2-yl}éthyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid {2-[1-(3-o-tolyloxy-propyl)-1H-benzoimidazol-2-yl]-ethyl}-amide
N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 672.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.2±29.6 °C
Index of Refraction: 1.607
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 2703.09
ACD/KOC (pH 5.5): 8391.54
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4883.28
ACD/KOC (pH 7.4): 15159.79
Polar Surface Area: 56 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 359.9±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-015  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  0.009051
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.288E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9992
   Biowin2 (Non-Linear Model)     :   0.9587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0099  (months      )
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1460
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2674
 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):  7.44E-010 Pa (5.58E-012 mm Hg)
  Log Koa (Koawin est  ): 17.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+003 
       Octanol/air (Koa) model:  2.19E+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 = 154.8891 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 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    :  1.489E+006
      Log Koc:  6.173 

 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 = 4.176 (BCF = 1.499e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.05E+010  hours   (8.542E+008 days)
    Half-Life from Model Lake : 2.236E+011  hours   (9.318E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.0124          1.66         1000       
   Water     2.07            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  60.2            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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