ChemSpider 2D Image | 3-[2-(1-Cyclohexen-1-yl)ethyl]-11-[(E)-(2-furylmethylene)amino]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C26H24N6O2

3-[2-(1-Cyclohexen-1-yl)ethyl]-11-[(E)-(2-furylmethylene)amino]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one

  • Molecular FormulaC26H24N6O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271052

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[2-(1-Cyclohexen-1-yl)ethyl]-11-[(E)-(2-furylmethylen)amino]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-[2-(1-Cyclohexen-1-yl)ethyl]-11-[(E)-(2-furylmethylene)amino]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-[2-(1-Cyclohexén-1-yl)éthyl]-11-[(E)-(2-furylméthylène)amino]-2-méthyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [French] [ACD/IUPAC Name]
3-[2-(Cyclohex-1-en-1-yl)ethyl]-11-{[(E)-2-furylmethylene]amino}-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
4H-Pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one, 3-[2-(1-cyclohexen-1-yl)ethyl]-11-[[(1E)-2-furanylmethylene]amino]-3,11-dihydro-2-methyl- [ACD/Index Name]
(E)-3-(2-(cyclohex-1-en-1-yl)ethyl)-11-((furan-2-ylmethylene)amino)-2-methyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
1815598-40-3 [RN]
3-[2-(cyclohex-1-en-1-yl)ethyl]-11-{[(E)-furan-2-ylmethylidene]amino}-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
861109-49-1 [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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-015  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.007101
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.616E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -16.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7423
   Biowin2 (Non-Linear Model)     :   0.3261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1450  (months      )
   Biowin4 (Primary Survey Model) :   3.4003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2754
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9479
 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):  3.21E-010 Pa (2.41E-012 mm Hg)
  Log Koa (Koawin est  ): 20.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E+003 
       Octanol/air (Koa) model:  2.26E+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 = 231.6793 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.209E+007
      Log Koc:  7.083 

 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 = 3.083 (BCF = 1211)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.766E+014  hours   (2.403E+013 days)
    Half-Life from Model Lake :  6.29E+015  hours   (2.621E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       6.6e-006        0.406        1000       
   Water     6.49            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

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