ChemSpider 2D Image | 2-[(4-tert-Butylphenoxy)methyl]-1-isobutyl-1H-benzimidazole | C22H28N2O

2-[(4-tert-Butylphenoxy)methyl]-1-isobutyl-1H-benzimidazole

  • Molecular FormulaC22H28N2O
  • Average mass336.470 Da
  • Monoisotopic mass336.220154 Da
  • ChemSpider ID834760

More details:

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

1H-Benzimidazole, 2-[[4-(1,1-dimethylethyl)phenoxy]methyl]-1-(2-methylpropyl)- [ACD/Index Name]
1-Isobutyl-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Isobutyl-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazole [ACD/IUPAC Name]
1-Isobutyl-2-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
2-[(4-tert-Butylphenoxy)methyl]-1-isobutyl-1H-benzimidazole
2-(4-tert-Butyl-phenoxymethyl)-1-isobutyl-1H-benzoimidazole
2-[(4-tert-butylphenoxy)methyl]-1-(2-methylpropyl)-1H-benzimidazole
2-[(4-tert-butylphenoxy)methyl]-1-(2-methylpropyl)benzimidazole
4-(tert-butyl)-1-{[1-(2-methylpropyl)benzimidazol-2-yl]methoxy}benzene
615280-59-6 [RN]

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

ZINC00572455 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 492.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 251.5±26.8 °C
    Index of Refraction: 1.557
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.70
    ACD/LogD (pH 5.5): 6.09
    ACD/BCF (pH 5.5): 23321.98
    ACD/KOC (pH 5.5): 42569.95
    ACD/LogD (pH 7.4): 6.23
    ACD/BCF (pH 7.4): 31820.96
    ACD/KOC (pH 7.4): 58083.26
    Polar Surface Area: 27 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 35.2±7.0 dyne/cm
    Molar Volume: 324.1±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 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):  0.009953
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.007E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -5.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5353
   Biowin2 (Non-Linear Model)     :   0.2237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1854  (months      )
   Biowin4 (Primary Survey Model) :   3.2860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0152
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6286
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 11.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3210 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.052E+005
      Log Koc:  5.312 

 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 = 4.598 (BCF = 3.958e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4754  hours   (198.1 days)
    Half-Life from Model Lake : 5.202E+004  hours   (2167 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0191          2.05         1000       
   Water     1.61            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement