ChemSpider 2D Image | 1-(4-tert-Butylbenzyl)-2-[(4-methoxyphenoxy)methyl]-1H-benzimidazole | C26H28N2O2

1-(4-tert-Butylbenzyl)-2-[(4-methoxyphenoxy)methyl]-1H-benzimidazole

  • Molecular FormulaC26H28N2O2
  • Average mass400.513 Da
  • Monoisotopic mass400.215088 Da
  • ChemSpider ID3568960

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

1-(4-tert-Butylbenzyl)-2-[(4-methoxyphenoxy)methyl]-1H-benzimidazole
1H-Benzimidazole, 1-[[4-(1,1-dimethylethyl)phenyl]methyl]-2-[(4-methoxyphenoxy)methyl]- [ACD/Index Name]
2-[(4-Methoxyphenoxy)methyl]-1-[4-(2-methyl-2-propanyl)benzyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenoxy)methyl]-1-[4-(2-methyl-2-propanyl)benzyl]-1H-benzimidazole [ACD/IUPAC Name]
2-[(4-Méthoxyphénoxy)méthyl]-1-[4-(2-méthyl-2-propanyl)benzyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(4-(tert-Butyl)benzyl)-2-((4-methoxyphenoxy)methyl)-1H-benzo[d]imidazole
1-(4-tert-Butyl-benzyl)-2-(4-methoxy-phenoxymethyl)-1H-benzoimidazole
1-[(4-tert-butylphenyl)methyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
384358-98-9 [RN]
AC1N9T0Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00100262-01 [DBID]
ZINC02312654 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 589.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 310.1±28.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 121.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.07
    ACD/LogD (pH 5.5): 6.22
    ACD/BCF (pH 5.5): 30313.37
    ACD/KOC (pH 5.5): 54199.94
    ACD/LogD (pH 7.4): 6.27
    ACD/BCF (pH 7.4): 34322.30
    ACD/KOC (pH 7.4): 61367.86
    Polar Surface Area: 36 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 38.7±7.0 dyne/cm
    Molar Volume: 367.2±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.001885
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -7.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6368
   Biowin2 (Non-Linear Model)     :   0.5236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9857  (months      )
   Biowin4 (Primary Survey Model) :   3.2707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0325
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6202
 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):  1.33E-007 Pa (1E-009 mm Hg)
  Log Koa (Koawin est  ): 14.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8310 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.117E+006
      Log Koc:  6.048 

 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 = 4.442 (BCF = 2.765e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.542E+006  hours   (1.059E+005 days)
    Half-Life from Model Lake : 2.773E+007  hours   (1.155E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0188          2.11         1000       
   Water     1.46            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.75e+003 hr

    Click to predict properties on the Chemicalize site


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