ChemSpider 2D Image | 1-(4-Methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzimidazole | C22H20N2O2

1-(4-Methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzimidazole

  • Molecular FormulaC22H20N2O2
  • Average mass344.406 Da
  • Monoisotopic mass344.152466 Da
  • ChemSpider ID652431

More details:

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

1-(4-Methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(4-Methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(4-Méthoxybenzyl)-2-(4-méthoxyphényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(4-Methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo[d]imidazole
1-(4-Methoxy-benzyl)-2-(4-methoxy-phenyl)-1H-benzoimidazole
1H-Benzimidazole, 2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-(4-Methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1H-benzimidazole
2620-83-9 [RN]
1-[4-methoxy-benzyl]-2-[4-methoxy-phenyl]-1h-benzoimidazole
1h-benzo[d]imidazole,2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00538187 [DBID]
CBDivE_003469 [DBID]
MLS000525566 [DBID]
SMR000116040 [DBID]
ZINC00189499 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 550.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.9±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 103.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4243.36
    ACD/KOC (pH 5.5): 12458.85
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5972.33
    ACD/KOC (pH 7.4): 17535.26
    Polar Surface Area: 36 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 41.9±7.0 dyne/cm
    Molar Volume: 299.3±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-011  (Modified Grain method)
    Subcooled liquid VP: 3.42E-009 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):  0.1588
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -8.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1217
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1195
 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):  4.56E-007 Pa (3.42E-009 mm Hg)
  Log Koa (Koawin est  ): 13.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58 
       Octanol/air (Koa) model:  9.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6950 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.47E+005
      Log Koc:  5.167 

 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 = 3.470 (BCF = 2951)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.392E+006  hours   (2.663E+005 days)
    Half-Life from Model Lake : 6.973E+007  hours   (2.905E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.047           2.4          1000       
   Water     7.44            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  40.7            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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