ChemSpider 2D Image | 1-Ethyl-2-p-tolyloxymethyl-1H-benzoimidazole | C17H18N2O

1-Ethyl-2-p-tolyloxymethyl-1H-benzoimidazole

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID700556

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

1-Ethyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Ethyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazole [ACD/IUPAC Name]
1-Éthyl-2-[(4-méthylphénoxy)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-ethyl-2-[(4-methylphenoxy)methyl]benzimidazole
1-Ethyl-2-p-tolyloxymethyl-1H-benzoimidazole
1H-Benzimidazole, 1-ethyl-2-[(4-methylphenoxy)methyl]- [ACD/Index Name]
(1-ethyl-1H-benzimidazol-2-yl)methyl 4-methylphenyl ether
1-[(1-ethylbenzimidazol-2-yl)methoxy]-4-methylbenzene
1-ethyl-2-((p-tolyloxy)methyl)-1H-benzo[d]imidazole
1-ethyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/41029272 [DBID]
BAS 07806013 [DBID]
ZINC00307628 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 454.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 228.4±24.0 °C
    Index of Refraction: 1.589
    Molar Refractivity: 81.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 591.92
    ACD/KOC (pH 5.5): 3025.76
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 848.65
    ACD/KOC (pH 7.4): 4338.11
    Polar Surface Area: 27 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 39.5±7.0 dyne/cm
    Molar Volume: 241.0±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) =  4.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  436.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.54E-008  (Modified Grain method)
        Subcooled liquid VP: 1.04E-006 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):  2.22
           log Kow used: 4.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.6643 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.47E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.588E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.61  (KowWin est)
      Log Kaw used:  -5.650  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.260
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8073
       Biowin2 (Non-Linear Model)     :   0.8861
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4776  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2163
       Biowin6 (MITI Non-Linear Model):   0.0955
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1820
     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):  0.000139 Pa (1.04E-006 mm Hg)
      Log Koa (Koawin est  ): 10.260
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0216 
           Octanol/air (Koa) model:  0.00447 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.439 
           Mackay model           :  0.634 
           Octanol/air (Koa) model:  0.263 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 122.7501 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.046 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.633E+004
          Log Koc:  4.213 
    
     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 = 2.849 (BCF = 706.2)
           log Kow used: 4.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.747E+004  hours   (727.9 days)
        Half-Life from Model Lake : 1.907E+005  hours   (7947 days)
    
     Removal In Wastewater Treatment:
        Total removal:              61.67  percent
        Total biodegradation:        0.56  percent
        Total sludge adsorption:    61.10  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       0.0676          2.09         1000       
       Water     13.9            900          1000       
       Soil      72.7            1.8e+003     1000       
       Sediment  13.4            8.1e+003     0          
         Persistence Time: 1.3e+003 hr
    
    
    
    
                        

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