ChemSpider 2D Image | 1-(1-Methyl-2-phenyl-1H-indol-3-yl)-2-(3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)-1,2-ethanedione | C25H19N3O3

1-(1-Methyl-2-phenyl-1H-indol-3-yl)-2-(3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)-1,2-ethanedione

  • Molecular FormulaC25H19N3O3
  • Average mass409.437 Da
  • Monoisotopic mass409.142639 Da
  • ChemSpider ID4456987

More details:

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

1-(1-Methyl-2-phenyl-1H-indol-3-yl)-2-(3-oxo-3,4-dihydro-1(2H)-chinoxalinyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1-(1-Methyl-2-phenyl-1H-indol-3-yl)-2-(3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)-1,2-ethanedione [ACD/IUPAC Name]
1-(1-Méthyl-2-phényl-1H-indol-3-yl)-2-(3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-Ethanedione, 1-(3,4-dihydro-3-oxo-1(2H)-quinoxalinyl)-2-(1-methyl-2-phenyl-1H-indol-3-yl)- [ACD/Index Name]
1-(1-methyl-2-phenyl-1H-indol-3-yl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)ethane-1,2-dione
1-(1-methyl-2-phenyl-1H-indol-3-yl)-2-(3-oxo-3,4-dihydroquinoxalin-1(2H)-yl)ethane-1,2-dione
1-(1-methyl-2-phenylindol-3-yl)-2-(3-oxo(1,2,4-trihydroquinoxalinyl))ethane-1,2-dione
1-(1-methyl-2-phenylindol-3-yl)-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethane-1,2-dione
2(1H)-quinoxalinone, 3,4-dihydro-4-[2-(1-methyl-2-phenyl-1H-indol-3-yl)-1,2-dioxoethyl]-
4-[(1-methyl-2-phenyl-1H-indol-3-yl)(oxo)acetyl]-3,4-dihydroquinoxalin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3785/0160661 [DBID]
ZINC04622679 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.691
    Molar Refractivity: 118.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.53
    ACD/KOC (pH 5.5): 1383.40
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.53
    ACD/KOC (pH 7.4): 1383.39
    Polar Surface Area: 71 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 309.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-016  (Modified Grain method)
    Subcooled liquid VP: 7.12E-013 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):  8.59
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.403E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -13.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1010
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2079  (months      )
   Biowin4 (Primary Survey Model) :   3.6728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1257
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5217
 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):  9.49E-011 Pa (7.12E-013 mm Hg)
  Log Koa (Koawin est  ): 16.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+004 
       Octanol/air (Koa) model:  1.55E+004 
   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 = 119.2366 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 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    :  3.295E+004
      Log Koc:  4.518 

 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 = 1.548 (BCF = 35.33)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.668E+012  hours   (1.528E+011 days)
    Half-Life from Model Lake : 4.001E+013  hours   (1.667E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00423         2.15         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.238           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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