ChemSpider 2D Image | 2-Phenyl-1-(2-phenylethyl)-1H-imidazo[4,5-b]quinoxaline | C23H18N4

2-Phenyl-1-(2-phenylethyl)-1H-imidazo[4,5-b]quinoxaline

  • Molecular FormulaC23H18N4
  • Average mass350.416 Da
  • Monoisotopic mass350.153137 Da
  • ChemSpider ID1452324

More details:

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

1H-Imidazo[4,5-b]quinoxaline, 2-phenyl-1-(2-phenylethyl)- [ACD/Index Name]
2-Phenyl-1-(2-phenylethyl)-1H-imidazo[4,5-b]chinoxalin [German] [ACD/IUPAC Name]
2-Phenyl-1-(2-phenylethyl)-1H-imidazo[4,5-b]quinoxaline [ACD/IUPAC Name]
2-Phényl-1-(2-phényléthyl)-1H-imidazo[4,5-b]quinoxaline [French] [ACD/IUPAC Name]
2-phenyl-3-(2-phenylethyl)imidazo[4,5-b]quinoxaline
836640-00-7 [RN]

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

ZINC02251681 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 592.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.3±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 7067.67
    ACD/KOC (pH 5.5): 19790.37
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7093.10
    ACD/KOC (pH 7.4): 19861.57
    Polar Surface Area: 44 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 285.1±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-013  (Modified Grain method)
    Subcooled liquid VP: 2.22E-010 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):  0.03328
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -9.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8916
   Biowin2 (Non-Linear Model)     :   0.9010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2216
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1594
 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):  2.96E-008 Pa (2.22E-010 mm Hg)
  Log Koa (Koawin est  ): 14.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  131 
   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 =  23.5594 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.448 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    :  6.44E+005
      Log Koc:  5.809 

 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 = 3.048 (BCF = 1118)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.224E+008  hours   (1.343E+007 days)
    Half-Life from Model Lake : 3.517E+009  hours   (1.465E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0851          10.9         1000       
   Water     9.76            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  16.8            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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