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ChemSpider 2D Image | 1-{4-[2-(4-Methylphenyl)-1H-imidazo[4,5-b]quinoxalin-1-yl]phenyl}ethanone | C24H18N4O

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

  • Molecular FormulaC24H18N4O
  • Average mass378.426 Da
  • Monoisotopic mass378.148071 Da
  • ChemSpider ID1432982

More details:

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

1-{4-[2-(4-Methylphenyl)-1H-imidazo[4,5-b]chinoxalin-1-yl]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[2-(4-Methylphenyl)-1H-imidazo[4,5-b]quinoxalin-1-yl]phenyl}ethanone [ACD/IUPAC Name]
1-{4-[2-(4-Méthylphényl)-1H-imidazo[4,5-b]quinoxalin-1-yl]phényl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[2-(4-methylphenyl)-1H-imidazo[4,5-b]quinoxalin-1-yl]phenyl]- [ACD/Index Name]
1-[4-[2-(4-methylphenyl)imidazo[4,5-b]quinoxalin-3-yl]phenyl]ethanone
1-acetyl-4-[2-(4-methylphenyl)imidazo[4,5-b]quinoxalinyl]benzene
799778-26-0 [RN]

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

ZINC02210407 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 631.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.6±34.3 °C
    Index of Refraction: 1.695
    Molar Refractivity: 114.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3324.31
    ACD/KOC (pH 5.5): 11545.64
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3324.58
    ACD/KOC (pH 7.4): 11546.58
    Polar Surface Area: 61 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 296.6±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-014  (Modified Grain method)
    Subcooled liquid VP: 1.85E-011 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):  0.09905
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -15.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6289
   Biowin2 (Non-Linear Model)     :   0.0961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2110  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1555
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1523
 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):  2.47E-009 Pa (1.85E-011 mm Hg)
  Log Koa (Koawin est  ): 19.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  7.1E+006 
   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 =  20.5076 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.259 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    :  8.739E+004
      Log Koc:  4.941 

 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 = 1.628 (BCF = 42.42)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+014  hours   (4.354E+012 days)
    Half-Life from Model Lake :  1.14E+015  hours   (4.75E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       7.07e-006       12.5         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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