ChemSpider 2D Image | 1-(9-Ethyl-9H-carbazol-3-yl)-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]quinoxaline | C30H23N5O

1-(9-Ethyl-9H-carbazol-3-yl)-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]quinoxaline

  • Molecular FormulaC30H23N5O
  • Average mass469.536 Da
  • Monoisotopic mass469.190247 Da
  • ChemSpider ID1455101

More details:

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

1-(9-Ethyl-9H-carbazol-3-yl)-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]chinoxalin [German] [ACD/IUPAC Name]
1-(9-Ethyl-9H-carbazol-3-yl)-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]quinoxaline [ACD/IUPAC Name]
1-(9-Éthyl-9H-carbazol-3-yl)-2-(4-méthoxyphényl)-1H-imidazo[4,5-b]quinoxaline [French] [ACD/IUPAC Name]
1H-Imidazo[4,5-b]quinoxaline, 1-(9-ethyl-9H-carbazol-3-yl)-2-(4-methoxyphenyl)- [ACD/Index Name]
1-[1-(9-ethylcarbazol-3-yl)imidazo[4,5-b]quinoxalin-2-yl]-4-methoxybenzene
3-(9-ethylcarbazol-3-yl)-2-(4-methoxyphenyl)imidazo[4,5-b]quinoxaline
840461-76-9 [RN]
AC1LYVFB
AGN-PC-0K9ZP4
MCULE-9993393726
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 688.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 370.1±34.3 °C
    Index of Refraction: 1.724
    Molar Refractivity: 141.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.93
    ACD/LogD (pH 5.5): 6.69
    ACD/BCF (pH 5.5): 71259.35
    ACD/KOC (pH 5.5): 103281.68
    ACD/LogD (pH 7.4): 6.69
    ACD/BCF (pH 7.4): 71958.86
    ACD/KOC (pH 7.4): 104295.54
    Polar Surface Area: 58 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 355.8±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-017  (Modified Grain method)
    Subcooled liquid VP: 3.08E-014 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):  0.00036
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -16.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4507
   Biowin2 (Non-Linear Model)     :   0.0257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8486  (months      )
   Biowin4 (Primary Survey Model) :   2.9594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4009
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6254
 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):  4.11E-012 Pa (3.08E-014 mm Hg)
  Log Koa (Koawin est  ): 23.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+005 
       Octanol/air (Koa) model:  2.64E+010 
   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 = 217.5695 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  3.844E+006
      Log Koc:  6.585 

 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 = 4.154 (BCF = 1.424e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.794E+015  hours   (1.164E+014 days)
    Half-Life from Model Lake : 3.049E+016  hours   (1.27E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       8.08e-005       1.18         1000       
   Water     1.83            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 5.63e+003 hr

    Click to predict properties on the Chemicalize site


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