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Search term: VBYVKISGKNVLML (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 8-[2-(4,5-Diphenyl-2H-imidazol-2-ylidene)hydrazino]quinoline | C24H17N5

8-[2-(4,5-Diphenyl-2H-imidazol-2-ylidene)hydrazino]quinoline

  • Molecular FormulaC24H17N5
  • Average mass375.425 Da
  • Monoisotopic mass375.148407 Da
  • ChemSpider ID4589718

More details:

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

2H-Imidazol-2-one, 4,5-diphenyl-, 2-(8-quinolinyl)hydrazone [ACD/Index Name]
8-[2-(4,5-Diphenyl-2H-imidazol-2-yliden)hydrazino]chinolin [German] [ACD/IUPAC Name]
8-[2-(4,5-Diphényl-2H-imidazol-2-ylidène)hydrazino]quinoléine [French] [ACD/IUPAC Name]
8-[2-(4,5-Diphenyl-2H-imidazol-2-ylidene)hydrazino]quinoline [ACD/IUPAC Name]
2-(8-quinolylazo)-4,5-diphenylimidazole
4948-87-2 [RN]
Qai cpd
Quinoline, 8-((4,5-diphenylimidazol-2-yl)azo)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.6±27.9 °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: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1457.49
ACD/KOC (pH 5.5): 6362.44
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1486.47
ACD/KOC (pH 7.4): 6488.94
Polar Surface Area: 62 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) =  8.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-009 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):  0.0002548
       log Kow used: 8.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.47  (KowWin est)
  Log Kaw used:  -12.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8250
   Biowin2 (Non-Linear Model)     :   0.7817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2733
   Biowin6 (MITI Non-Linear Model):   0.0017
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 20.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  2.18E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5915 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.865E+008
      Log Koc:  8.271 

 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 = 2.800 (BCF = 630.3)
       log Kow used: 8.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+011  hours   (5.828E+009 days)
    Half-Life from Model Lake : 1.526E+012  hours   (6.358E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       2.43e-005       1.23         1000       
   Water     1.59            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  58.3            8.1e+003     0          
     Persistence Time: 4.09e+003 hr

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