ChemSpider 2D Image | 1-(2-Indolo[2,3-b]quinoxalin-6-yl-ethyl)-1H-indole-2,3-dione | C24H16N4O2

1-(2-Indolo[2,3-b]quinoxalin-6-yl-ethyl)-1H-indole-2,3-dione

  • Molecular FormulaC24H16N4O2
  • Average mass392.409 Da
  • Monoisotopic mass392.127319 Da
  • ChemSpider ID1420434

More details:

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

1-(2-Indolo[2,3-b]quinoxalin-6-yl-ethyl)-1H-indole-2,3-dione
1-[2-(6H-Indolo[2,3-b]chinoxalin-6-yl)ethyl]-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-[2-(6H-Indolo[2,3-b]quinoxalin-6-yl)ethyl]-1H-indole-2,3-dione [ACD/IUPAC Name]
1-[2-(6H-Indolo[2,3-b]quinoxalin-6-yl)éthyl]-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1H-Indole-2,3-dione, 1-[2-(6H-indolo[2,3-b]quinoxalin-6-yl)ethyl]- [ACD/Index Name]
1-(2-indolo[3,2-b]quinoxalin-6-ylethyl)indole-2,3-dione
694461-76-2 [RN]
AC1LYDR8
AGN-PC-0K9E3T
AKOS000651282
More...

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

AP-845/42031106 [DBID]
BAS 06490564 [DBID]
ZINC02184259 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 610.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.1±34.3 °C
    Index of Refraction: 1.771
    Molar Refractivity: 113.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 748.71
    ACD/KOC (pH 5.5): 3971.35
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 749.29
    ACD/KOC (pH 7.4): 3974.41
    Polar Surface Area: 68 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 63.6±7.0 dyne/cm
    Molar Volume: 273.2±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-014  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  0.164
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -15.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5656
   Biowin2 (Non-Linear Model)     :   0.1096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0230  (months      )
   Biowin4 (Primary Survey Model) :   3.1990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2161
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8998
 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):  2.39E-009 Pa (1.79E-011 mm Hg)
  Log Koa (Koawin est  ): 19.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  1.07E+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 = 156.1360 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 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    :  1.148E+004
      Log Koc:  4.060 

 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 = 2.192 (BCF = 155.8)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.58E+014  hours   (1.492E+013 days)
    Half-Life from Model Lake : 3.905E+015  hours   (1.627E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       1.44e-006       1.64         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement