ChemSpider 2D Image | 3-Hexyl-2-methyl-11-[(E)-(3-methylbenzylidene)amino]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C27H28N6O

3-Hexyl-2-methyl-11-[(E)-(3-methylbenzylidene)amino]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one

  • Molecular FormulaC27H28N6O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5277642

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Hexyl-2-methyl-11-[(E)-(3-methylbenzyliden)amino]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-Hexyl-2-methyl-11-[(E)-(3-methylbenzylidene)amino]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-Hexyl-2-méthyl-11-[(E)-(3-méthylbenzylidène)amino]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [French] [ACD/IUPAC Name]
4H-Pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one, 3-hexyl-3,11-dihydro-2-methyl-11-[[(1E)-(3-methylphenyl)methylene]amino]- [ACD/Index Name]
(E)-3-hexyl-2-methyl-11-((3-methylbenzylidene)amino)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
3-hexyl-2-methyl-11-{[(E)-(3-methylphenyl)methylidene]amino}-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
848993-02-2 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-015  (Modified Grain method)
    Subcooled liquid VP: 2.49E-012 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):  0.002835
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -15.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9053
   Biowin2 (Non-Linear Model)     :   0.8448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1623
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1808
 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):  3.32E-010 Pa (2.49E-012 mm Hg)
  Log Koa (Koawin est  ): 21.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+003 
       Octanol/air (Koa) model:  4.86E+008 
   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 =  60.1896 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.132 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    :  1.039E+007
      Log Koc:  7.017 

 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 = 3.443 (BCF = 2770)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.208E+014  hours   (1.753E+013 days)
    Half-Life from Model Lake :  4.59E+015  hours   (1.913E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       1.14e-005       4.26         1000       
   Water     6.11            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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