ChemSpider 2D Image | 1-Ethyl-2-(4-methoxybenzyl)-1H-benzimidazole | C17H18N2O

1-Ethyl-2-(4-methoxybenzyl)-1H-benzimidazole

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID834743

More details:

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

1-Ethyl-2-(4-methoxybenzyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Ethyl-2-(4-methoxybenzyl)-1H-benzimidazole [ACD/IUPAC Name]
1-Éthyl-2-(4-méthoxybenzyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Ethyl-2-(4-methoxy-benzyl)-1H-benzoimidazole
1H-Benzimidazole, 1-ethyl-2-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
1-[(1-ethylbenzimidazol-2-yl)methyl]-4-methoxybenzene
1-ethyl-2-(4-methoxybenzyl)-1H-benzo[d]imidazole
1-ethyl-2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole
637323-95-6 [RN]

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

BAS 07327598 [DBID]
ZINC00572407 [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: 460.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 232.4±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: 4.21
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 308.74
ACD/KOC (pH 5.5): 1599.38
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 797.79
ACD/KOC (pH 7.4): 4132.77
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)    :   0.1753
   Biowin6 (MITI Non-Linear Model):   0.0734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0043
 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 = 118.5182 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 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    :  1.711E+004
      Log Koc:  4.233 

 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       0.0696          2.17         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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