ChemSpider 2D Image | 1-Hexyl-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazole | C24H32N2O

1-Hexyl-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazole

  • Molecular FormulaC24H32N2O
  • Average mass364.524 Da
  • Monoisotopic mass364.251465 Da
  • ChemSpider ID3563345

More details:

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

1H-Benzimidazole, 2-[[4-(1,1-dimethylethyl)phenoxy]methyl]-1-hexyl- [ACD/Index Name]
1-Hexyl-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Hexyl-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazole [ACD/IUPAC Name]
1-Hexyl-2-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(tert-butyl)-4-[(1-hexylbenzimidazol-2-yl)methoxy]benzene
2-[(4-tert-butylphenoxy)methyl]-1-hexyl-1H-benzimidazole
2-[(4-tert-butylphenoxy)methyl]-1-hexylbenzimidazole
2-{[4-(tert-butyl)phenoxy]methyl}-1-hexyl-1H-1,3-benzimidazole
615280-49-4 [RN]

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

ZINC02204114 [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: 519.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 268.0±28.2 °C
    Index of Refraction: 1.550
    Molar Refractivity: 113.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.95
    ACD/LogD (pH 5.5): 7.28
    ACD/BCF (pH 5.5): 181002.56
    ACD/KOC (pH 5.5): 180051.94
    ACD/LogD (pH 7.4): 7.45
    ACD/BCF (pH 7.4): 268907.63
    ACD/KOC (pH 7.4): 267495.31
    Polar Surface Area: 27 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 35.9±7.0 dyne/cm
    Molar Volume: 357.1±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) =  7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-010  (Modified Grain method)
    Subcooled liquid VP: 1.88E-008 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):  0.0008451
       log Kow used: 7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.933E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -4.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6304
   Biowin2 (Non-Linear Model)     :   0.5501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1493
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5970
 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):  2.51E-006 Pa (1.88E-008 mm Hg)
  Log Koa (Koawin est  ): 12.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1555 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.326E+005
      Log Koc:  5.920 

 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 = 3.528 (BCF = 3375)
       log Kow used: 7.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2811  hours   (117.1 days)
    Half-Life from Model Lake : 3.082E+004  hours   (1284 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0273          2            1000       
   Water     1.9             900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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