ChemSpider 2D Image | 4,5-Bis(4-methoxyphenyl)-2-(4-methylphenyl)-1H-imidazole | C24H22N2O2

4,5-Bis(4-methoxyphenyl)-2-(4-methylphenyl)-1H-imidazole

  • Molecular FormulaC24H22N2O2
  • Average mass370.444 Da
  • Monoisotopic mass370.168121 Da
  • ChemSpider ID939030

More details:

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

1H-Imidazole, 4,5-bis(4-methoxyphenyl)-2-(4-methylphenyl)- [ACD/Index Name]
4,5-Bis(4-methoxyphenyl)-2-(4-methylphenyl)-1H-imidazol [German] [ACD/IUPAC Name]
4,5-Bis(4-methoxyphenyl)-2-(4-methylphenyl)-1H-imidazole [ACD/IUPAC Name]
4,5-Bis(4-méthoxyphényl)-2-(4-méthylphényl)-1H-imidazole [French] [ACD/IUPAC Name]
36755-88-1 [RN]
4,5-Bis-(4-methoxy-phenyl)-2-p-tolyl-1H-imidazole

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

ChemDiv1_020838 [DBID]
ChemDivAM_000877 [DBID]
EU-0037488 [DBID]
ZINC00826720 [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: 570.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 199.0±20.4 °C
    Index of Refraction: 1.606
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.91
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1006.73
    ACD/KOC (pH 5.5): 2654.51
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 7971.63
    ACD/KOC (pH 7.4): 21019.31
    Polar Surface Area: 47 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 321.1±3.0 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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-014  (Modified Grain method)
    Subcooled liquid VP: 2.75E-011 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):  0.03111
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-012  atm-m3/mole
   Group Method:   3.08E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.526E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -9.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8897
   Biowin2 (Non-Linear Model)     :   0.9439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1894  (months      )
   Biowin4 (Primary Survey Model) :   3.3990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1414
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4840
 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):  3.67E-009 Pa (2.75E-011 mm Hg)
  Log Koa (Koawin est  ): 15.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  818 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6725 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.391E+005
      Log Koc:  5.643 

 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 = 3.966 (BCF = 9246)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+008  hours   (7.147E+006 days)
    Half-Life from Model Lake : 1.871E+009  hours   (7.796E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.0339          3.53         1000       
   Water     2.73            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  58.5            1.3e+004     0          
     Persistence Time: 4.06e+003 hr

    Click to predict properties on the Chemicalize site


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