ChemSpider 2D Image | 2-(8-quinolylazo)-4,5-diphenylimidazole | C24H17N5

2-(8-quinolylazo)-4,5-diphenylimidazole

  • Molecular FormulaC24H17N5
  • Average mass375.425 Da
  • Monoisotopic mass375.148407 Da
  • ChemSpider ID18928561

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(8-quinolylazo)-4,5-diphenylimidazole
8-[(E)-(4,5-Diphenyl-1H-imidazol-2-yl)diazenyl]chinolin [German] [ACD/IUPAC Name]
8-[(E)-(4,5-Diphényl-1H-imidazol-2-yl)diazényl]quinoléine [French] [ACD/IUPAC Name]
8-[(E)-(4,5-Diphenyl-1H-imidazol-2-yl)diazenyl]quinoline [ACD/IUPAC Name]
Quinoline, 8-((4,5-diphenylimidazol-2-yl)azo)-
Quinoline, 8-[(E)-2-(4,5-diphenyl-1H-imidazol-2-yl)diazenyl]- [ACD/Index Name]
2-(Quinolin-8-ylazo)-4,5-diphenyl-1H-imidazole
4948-87-2 [RN]
Quinoline, 8-[(4,5-diphenyl-1H-imidazol-2-yl)azo]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 606.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.3±29.3 °C
Index of Refraction: 1.699
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4278.01
ACD/KOC (pH 5.5): 13810.13
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4283.13
ACD/KOC (pH 7.4): 13826.67
Polar Surface Area: 66 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 299.7±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-015  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  0.01606
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -12.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5832
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1132  (months      )
   Biowin4 (Primary Survey Model) :   3.2631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3192
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2544
 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):  4.85E-010 Pa (3.64E-012 mm Hg)
  Log Koa (Koawin est  ): 18.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E+003 
       Octanol/air (Koa) model:  7.16E+005 
   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 =  47.3715 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.709 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    :  1.896E+006
      Log Koc:  6.278 

 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 = 1.000 (BCF = 10)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.913E+011  hours   (7.971E+009 days)
    Half-Life from Model Lake : 2.087E+012  hours   (8.696E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.00701         5.42         1000       
   Water     2.88            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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