ChemSpider 2D Image | 4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoic acid | C22H16N2O2

4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoic acid

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID167325

More details:






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

4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoic acid [ACD/IUPAC Name]
5496-35-5 [RN]
Acide 4-(4,5-diphényl-1H-imidazol-2-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4,5-diphenyl-1H-imidazol-2-yl)- [ACD/Index Name]
[5496-35-5]
2(4-Carboxyphenyl)-4,5-diphenylimidazole
2(p-Carboxyphenyl)-4,5-diphenylimidazole
4-(4,5-DIPHENYL-1H-IMIDAZOL-2-YL)BENZOICACID
I-XW-053
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 314.8±26.8 °C
Index of Refraction: 1.660
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 173.52
ACD/KOC (pH 5.5): 439.76
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 11.01
ACD/KOC (pH 7.4): 27.90
Polar Surface Area: 66 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 269.4±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-014  (Modified Grain method)
    Subcooled liquid VP: 6.62E-012 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):  0.2409
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-014  atm-m3/mole
   Group Method:   3.70E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -11.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0185
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1915
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2020
 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):  8.83E-010 Pa (6.62E-012 mm Hg)
  Log Koa (Koawin est  ): 17.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+003 
       Octanol/air (Koa) model:  2.98E+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 =  44.5489 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.881 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    :  4.686E+004
      Log Koc:  4.671 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.158E+010  hours   (1.316E+009 days)
    Half-Life from Model Lake : 3.446E+011  hours   (1.436E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.0354          5.76         1000       
   Water     7.54            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  28.1            8.1e+003     0          
     Persistence Time: 2.19e+003 hr




                    

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