ChemSpider 2D Image | 1-Ethyl-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole | C20H24N2O

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

  • Molecular FormulaC20H24N2O
  • Average mass308.417 Da
  • Monoisotopic mass308.188873 Da
  • ChemSpider ID627312

More details:

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

1-Ethyl-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Ethyl-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole [ACD/IUPAC Name]
1-Éthyl-2-[(2-isopropyl-5-méthylphénoxy)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-ethyl-2-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
1-ethyl-2-((2-isopropyl-5-methylphenoxy)methyl)-1H-benzo[d]imidazole
1-ethyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
1-ethyl-2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-1,3-benzodiazole
1-ethyl-2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-benzimidazole
2-[(1-ethylbenzimidazol-2-yl)methoxy]-4-methyl-1-(methylethyl)benzene
385373-89-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40771747 [DBID]
ZINC00118428 [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: 487.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 248.5±27.3 °C
    Index of Refraction: 1.573
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.29
    ACD/BCF (pH 5.5): 5626.56
    ACD/KOC (pH 5.5): 15178.21
    ACD/LogD (pH 7.4): 5.44
    ACD/BCF (pH 7.4): 8043.91
    ACD/KOC (pH 7.4): 21699.26
    Polar Surface Area: 27 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 36.2±7.0 dyne/cm
    Molar Volume: 287.5±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.07249
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8420
   Biowin2 (Non-Linear Model)     :   0.8841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0740
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3271
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.0665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.2192 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.233E+004
      Log Koc:  4.916 

 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 = 3.970 (BCF = 9334)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9702  hours   (404.3 days)
    Half-Life from Model Lake :  1.06E+005  hours   (4416 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.0266          1.54         1000       
   Water     3.76            900          1000       
   Soil      35.5            1.8e+003     1000       
   Sediment  60.7            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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