ChemSpider 2D Image | 1-{4-[2-(4-Methoxyphenyl)-1H-imidazo[4,5-b]quinoxalin-1-yl]phenyl}ethanone | C24H18N4O2

1-{4-[2-(4-Methoxyphenyl)-1H-imidazo[4,5-b]quinoxalin-1-yl]phenyl}ethanone

  • Molecular FormulaC24H18N4O2
  • Average mass394.425 Da
  • Monoisotopic mass394.142975 Da
  • ChemSpider ID1432949

More details:

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

1-{4-[2-(4-Methoxyphenyl)-1H-imidazo[4,5-b]chinoxalin-1-yl]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[2-(4-Methoxyphenyl)-1H-imidazo[4,5-b]quinoxalin-1-yl]phenyl}ethanone [ACD/IUPAC Name]
1-{4-[2-(4-Méthoxyphényl)-1H-imidazo[4,5-b]quinoxalin-1-yl]phényl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[2-(4-methoxyphenyl)-1H-imidazo[4,5-b]quinoxalin-1-yl]phenyl]- [ACD/Index Name]
1-[4-[2-(4-methoxyphenyl)imidazo[4,5-b]quinoxalin-3-yl]phenyl]ethanone
1-{4-[2-(4-Methoxy-phenyl)-imidazo[4,5-b]quinoxalin-1-yl]-phenyl}-ethanone
1-acetyl-4-[2-(4-methoxyphenyl)imidazo[4,5-b]quinoxalinyl]benzene
799778-18-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 651.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.5±34.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 115.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2385.38
    ACD/KOC (pH 5.5): 9104.04
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2385.72
    ACD/KOC (pH 7.4): 9105.34
    Polar Surface Area: 70 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 303.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-014  (Modified Grain method)
    Subcooled liquid VP: 8.92E-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):  0.1976
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.045E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -16.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6985
   Biowin2 (Non-Linear Model)     :   0.3107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2469  (months      )
   Biowin4 (Primary Survey Model) :   3.3336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0489
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6821
 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):  1.19E-009 Pa (8.92E-012 mm Hg)
  Log Koa (Koawin est  ): 20.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E+003 
       Octanol/air (Koa) model:  4.6E+007 
   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 =  32.4112 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.960 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    :  3.841E+004
      Log Koc:  4.584 

 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 = 1.268 (BCF = 18.55)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+015  hours   (8.31E+013 days)
    Half-Life from Model Lake : 2.176E+016  hours   (9.066E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       5.4e-007        7.92         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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