ChemSpider 2D Image | 1-(2-Cyclohexylethyl)-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole | C26H34N2O

1-(2-Cyclohexylethyl)-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID2767160

More details:






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

1-(2-Cyclohexylethyl)-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Cyclohexylethyl)-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Cyclohexyléthyl)-2-[(2-isopropyl-5-méthylphénoxy)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-cyclohexylethyl)-2-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
1-(2-Cyclohexyl-ethyl)-2-(2-isopropyl-5-methyl-phenoxymethyl)-1H-benzoimidazole
1-(2-cyclohexylethyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
1-(2-cyclohexylethyl)-2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-benzimidazole
2-{[1-(2-cyclohexylethyl)benzimidazol-2-yl]methoxy}-4-methyl-1-(methylethyl)benzene
537701-99-8 [RN]

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

A2992/0126062 [DBID]
ZINC02198042 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 566.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 296.2±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 120.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 180414.47
ACD/KOC (pH 5.5): 182619.47
ACD/LogD (pH 7.4): 7.41
ACD/BCF (pH 7.4): 253193.97
ACD/KOC (pH 7.4): 256288.47
Polar Surface Area: 27 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 356.2±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) =  8.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.71E-009 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):  0.0001017
       log Kow used: 8.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.338E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.83  (KowWin est)
  Log Kaw used:  -4.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8029
   Biowin2 (Non-Linear Model)     :   0.7037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1282  (months      )
   Biowin4 (Primary Survey Model) :   3.2243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0103
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7822
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 13.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  15.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.3551 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.311E+006
      Log Koc:  6.520 

 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 = 2.309 (BCF = 203.6)
       log Kow used: 8.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4504  hours   (187.7 days)
    Half-Life from Model Lake :  4.93E+004  hours   (2054 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0134          1.44         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.76e+003 hr




                    

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