ChemSpider 2D Image | 3-Allyl-11-[(E)-(2-methylbenzylidene)amino]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C23H18N6O

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

  • Molecular FormulaC23H18N6O
  • Average mass394.429 Da
  • Monoisotopic mass394.154205 Da
  • ChemSpider ID4624026

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Allyl-11-[(E)-(2-methylbenzyliden)amino]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-Allyl-11-[(E)-(2-methylbenzylidene)amino]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-Allyl-11-[(E)-(2-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, 3,11-dihydro-11-[[(1E)-(2-methylphenyl)methylene]amino]-3-(2-propen-1-yl)- [ACD/Index Name]
(E)-3-allyl-11-((2-methylbenzylidene)amino)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
11-{[(E)-(2-methylphenyl)methylidene]amino}-3-(prop-2-en-1-yl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
860789-91-9 [RN]

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

ZINC02400959 [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: 659.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 352.4±34.3 °C
    Index of Refraction: 1.716
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 341.26
    ACD/KOC (pH 5.5): 2237.44
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 355.30
    ACD/KOC (pH 7.4): 2329.46
    Polar Surface Area: 76 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 296.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-014  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  1.513
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.420E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -16.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.6629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1985  (months      )
   Biowin4 (Primary Survey Model) :   3.4156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1568
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9890
 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):  5.51E-009 Pa (4.13E-011 mm Hg)
  Log Koa (Koawin est  ): 19.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  545 
       Octanol/air (Koa) model:  3.44E+006 
   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 =  81.8893 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.023E+006
      Log Koc:  6.010 

 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 = 1.311 (BCF = 20.48)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+015  hours   (6.824E+013 days)
    Half-Life from Model Lake : 1.787E+016  hours   (7.444E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       1.55e-007       2.76         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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