ChemSpider 2D Image | 4-(4,5-Diphenyl-1H-imidazol-2-yl)-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole | C28H26N4

4-(4,5-Diphenyl-1H-imidazol-2-yl)-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole

  • Molecular FormulaC28H26N4
  • Average mass418.533 Da
  • Monoisotopic mass418.215759 Da
  • ChemSpider ID4025757

More details:

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

1H-Pyrazole, 4-(4,5-diphenyl-1H-imidazol-2-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]- [ACD/Index Name]
4-(4,5-Diphenyl-1H-imidazol-2-yl)-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol [German] [ACD/IUPAC Name]
4-(4,5-Diphenyl-1H-imidazol-2-yl)-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole [ACD/IUPAC Name]
4-(4,5-Diphényl-1H-imidazol-2-yl)-3,5-diméthyl-1-(4-méthylbenzyl)-1H-pyrazole [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 648.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 345.8±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 131.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 44725.39
ACD/KOC (pH 5.5): 61249.18
ACD/LogD (pH 7.4): 6.80
ACD/BCF (pH 7.4): 86808.05
ACD/KOC (pH 7.4): 118879.27
Polar Surface Area: 47 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 362.7±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-016  (Modified Grain method)
    Subcooled liquid VP: 4.43E-013 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):  0.001334
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -9.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9685
   Biowin2 (Non-Linear Model)     :   0.9164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0937  (months      )
   Biowin4 (Primary Survey Model) :   3.0481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3493
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1862
 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):  5.91E-011 Pa (4.43E-013 mm Hg)
  Log Koa (Koawin est  ): 17.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E+004 
       Octanol/air (Koa) model:  4.54E+004 
   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 =  86.3183 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.487 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    :  9.699E+006
      Log Koc:  6.987 

 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 = 4.381 (BCF = 2.404e+004)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.436E+008  hours   (1.848E+007 days)
    Half-Life from Model Lake :  4.84E+009  hours   (2.017E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0255          2.97         1000       
   Water     1.45            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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