ChemSpider 2D Image | 3-(3-Ethoxypropyl)-11-(4-methyl-3-nitrophenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C24H22N6O4

3-(3-Ethoxypropyl)-11-(4-methyl-3-nitrophenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one

  • Molecular FormulaC24H22N6O4
  • Average mass458.469 Da
  • Monoisotopic mass458.170258 Da
  • ChemSpider ID1486593

More details:

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

3-(3-Ethoxypropyl)-11-(4-methyl-3-nitrophenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-(3-Ethoxypropyl)-11-(4-methyl-3-nitrophenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-(3-Éthoxypropyl)-11-(4-méthyl-3-nitrophényl)-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-(3-ethoxypropyl)-3,11-dihydro-11-(4-methyl-3-nitrophenyl)- [ACD/Index Name]
3-(3-Ethoxy-propyl)-11-(4-methyl-3-nitro-phenyl)-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
3-(3-ethoxypropyl)-11-(4-methyl-3-nitrophenyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
3-(3-ethoxypropyl)-11-(4-methyl-3-nitrophenyl)-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
844825-84-9 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 620.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.8±34.3 °C
    Index of Refraction: 1.713
    Molar Refractivity: 125.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 436.79
    ACD/KOC (pH 5.5): 2700.84
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 436.85
    ACD/KOC (pH 7.4): 2701.18
    Polar Surface Area: 118 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 60.5±7.0 dyne/cm
    Molar Volume: 319.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-016  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  0.1542
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.081E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -21.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1417
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8787  (months      )
   Biowin4 (Primary Survey Model) :   3.2050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4018
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1791
 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):  7.57E-011 Pa (5.68E-013 mm Hg)
  Log Koa (Koawin est  ): 24.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E+004 
       Octanol/air (Koa) model:  1.41E+012 
   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 =  66.0611 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.943 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    :  1.208E+005
      Log Koc:  5.082 

 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 = 1.492 (BCF = 31.08)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.151E+020  hours   (1.73E+019 days)
    Half-Life from Model Lake : 4.529E+021  hours   (1.887E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       5.49e-011       3.89         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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