ChemSpider 2D Image | 6-(2-Ethoxybenzyl)-6H-indolo[2,3-b]quinoxaline | C23H19N3O

6-(2-Ethoxybenzyl)-6H-indolo[2,3-b]quinoxaline

  • Molecular FormulaC23H19N3O
  • Average mass353.417 Da
  • Monoisotopic mass353.152802 Da
  • ChemSpider ID1094993

More details:

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

6-(2-Ethoxybenzyl)-6H-indolo[2,3-b]chinoxalin [German] [ACD/IUPAC Name]
6-(2-Ethoxybenzyl)-6H-indolo[2,3-b]quinoxaline [ACD/IUPAC Name]
6-(2-Éthoxybenzyl)-6H-indolo[2,3-b]quinoxaline [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoxaline, 6-[(2-ethoxyphenyl)methyl]- [ACD/Index Name]
2-ethoxy-1-(indolo[2,3-b]quinoxalin-5-ylmethyl)benzene
6-(2-Ethoxy-benzyl)-6H-indolo[2,3-b]quinoxaline
6-[(2-ethoxyphenyl)methyl]-6H-indolo[2,3-b]quinoxaline
6-[(2-ethoxyphenyl)methyl]indolo[3,2-b]quinoxaline
637756-41-3 [RN]

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

EU-0050293 [DBID]
ZINC01131239 [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: 583.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 306.9±30.1 °C
    Index of Refraction: 1.672
    Molar Refractivity: 107.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8308.98
    ACD/KOC (pH 5.5): 22237.50
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8316.71
    ACD/KOC (pH 7.4): 22258.19
    Polar Surface Area: 40 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 286.0±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-008 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):  0.005125
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.074E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -9.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5059
   Biowin2 (Non-Linear Model)     :   0.1208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1052  (months      )
   Biowin4 (Primary Survey Model) :   3.1269  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1362
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2668
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  1.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.4814 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.627E+005
      Log Koc:  5.211 

 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 = 3.765 (BCF = 5816)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.368E+008  hours   (1.82E+007 days)
    Half-Life from Model Lake : 4.765E+009  hours   (1.985E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.000738        1.51         1000       
   Water     2.98            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  43.5            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

    Click to predict properties on the Chemicalize site


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