ChemSpider 2D Image | N-[2-(1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1H-benzimidazol-2-yl)ethyl]cyclohexanecarboxamide | C28H37N3O2

N-[2-(1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1H-benzimidazol-2-yl)ethyl]cyclohexanecarboxamide

  • Molecular FormulaC28H37N3O2
  • Average mass447.612 Da
  • Monoisotopic mass447.288574 Da
  • ChemSpider ID11994181

More details:

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

Cyclohexanecarboxamide, N-[2-[1-[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-[2-(1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1H-benzimidazol-2-yl)ethyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[2-(1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1H-benzimidazol-2-yl)ethyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[2-(1-{2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}-1H-benzimidazol-2-yl)éthyl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid (2-{1-[2-(4-tert-butyl-phenoxy)-ethyl]-1H-benzoimidazol-2-yl}-ethyl)-amide
N-(2-{1-[2-(4-tert-butylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide
N-[2-(1-{2-[4-(tert-butyl)phenoxy]ethyl}benzimidazol-2-yl)ethyl]cyclohexylcarboxamide
N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 675.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 362.1±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 133.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 17979.12
ACD/KOC (pH 5.5): 35030.47
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25279.37
ACD/KOC (pH 7.4): 49254.27
Polar Surface Area: 56 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 395.6±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-015  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  0.001088
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.981E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7472
   Biowin2 (Non-Linear Model)     :   0.6097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8107  (months      )
   Biowin4 (Primary Survey Model) :   3.2625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0405
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4946
 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):  3.67E-010 Pa (2.75E-012 mm Hg)
  Log Koa (Koawin est  ): 18.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E+003 
       Octanol/air (Koa) model:  9.25E+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 = 152.7910 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 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    :  3.484E+006
      Log Koc:  6.542 

 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 = 4.532 (BCF = 3.401e+004)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+010  hours   (5.011E+008 days)
    Half-Life from Model Lake : 1.312E+011  hours   (5.467E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0142          1.68         1000       
   Water     1.47            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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