ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-1-(2-phenylethyl)-1H-benzimidazole | C23H22N2O2

2-(3,4-Dimethoxyphenyl)-1-(2-phenylethyl)-1H-benzimidazole

  • Molecular FormulaC23H22N2O2
  • Average mass358.433 Da
  • Monoisotopic mass358.168121 Da
  • ChemSpider ID2170637

More details:

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

1H-Benzimidazole, 2-(3,4-dimethoxyphenyl)-1-(2-phenylethyl)- [ACD/Index Name]
2-(3,4-Dimethoxyphenyl)-1-(2-phenylethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-1-(2-phenylethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-1-(2-phényléthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1,2-dimethoxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]benzene
2-(3,4-dimethoxyphenyl)-1-(2-phenylethyl)benzimidazole
2-(3,4-Dimethoxy-phenyl)-1-phenethyl-1H-benzoimidazole
381205-54-5 [RN]

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

ChemDiv3_011432 [DBID]
ZINC01074189 [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: 548.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.2±32.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 107.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.32
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 5924.21
    ACD/KOC (pH 5.5): 15566.18
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8817.39
    ACD/KOC (pH 7.4): 23168.19
    Polar Surface Area: 36 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 315.4±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.1374
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.257E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -8.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0235
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2380  (months      )
   Biowin4 (Primary Survey Model) :   3.4212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1294
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0102
 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):  2.29E-007 Pa (1.72E-009 mm Hg)
  Log Koa (Koawin est  ): 13.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.1 
       Octanol/air (Koa) model:  6.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6573 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.767E+005
      Log Koc:  5.442 

 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 = 3.450 (BCF = 2819)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.927E+006  hours   (2.053E+005 days)
    Half-Life from Model Lake : 5.374E+007  hours   (2.239E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.0346          2.48         1000       
   Water     5.88            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  40.6            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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