ChemSpider 2D Image | MFCD00496187 | C24H22N2O

MFCD00496187

  • Molecular FormulaC24H22N2O
  • Average mass354.444 Da
  • Monoisotopic mass354.173218 Da
  • ChemSpider ID947107

More details:






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

1H-Imidazole, 2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)- [ACD/Index Name]
2-(4-Methoxyphenyl)-4,5-bis(4-methylphenyl)-1H-imidazol [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-4,5-bis(4-methylphenyl)-1H-imidazole [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-4,5-bis(4-méthylphényl)-1H-imidazole [French] [ACD/IUPAC Name]
MFCD00496187
2-(4-Methoxy-phenyl)-4,5-di-p-tolyl-1H-imidazole
2-[4-(methyloxy)phenyl]-4,5-bis(4-methylphenyl)-1H-imidazole
36755-86-9 [RN]
AC1LLL4N
AGN-PC-0K0OLI
More...

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

AG-690/10517041 [DBID]
BAS 01009553 [DBID]
ZINC00845961 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 551.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 193.4±17.0 °C
Index of Refraction: 1.612
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.90
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 7406.38
ACD/KOC (pH 5.5): 12742.04
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 37315.59
ACD/KOC (pH 7.4): 64198.33
Polar Surface Area: 38 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 313.4±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-013  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  0.01555
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-010  atm-m3/mole
   Group Method:   4.06E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.439E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -8.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8200
   Biowin2 (Non-Linear Model)     :   0.7987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2081  (months      )
   Biowin4 (Primary Survey Model) :   3.2764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0348
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9542
 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):  7.59E-009 Pa (5.69E-011 mm Hg)
  Log Koa (Koawin est  ): 14.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  395 
       Octanol/air (Koa) model:  166 
   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 =  60.7689 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.112 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    :  9.99E+005
      Log Koc:  6.000 

 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 = 4.325 (BCF = 2.114e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.962E+006  hours   (3.734E+005 days)
    Half-Life from Model Lake : 9.776E+007  hours   (4.074E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0357          4.22         1000       
   Water     1.86            1.44e+003    1000       
   Soil      34.5            2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 4.56e+003 hr




                    

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