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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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