ChemSpider 2D Image | Propyl 4-[3-(3-ethoxypropyl)-2-methyl-4-oxo-3,4-dihydro-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11-yl]benzoate | C28H29N5O4

Propyl 4-[3-(3-ethoxypropyl)-2-methyl-4-oxo-3,4-dihydro-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11-yl]benzoate

  • Molecular FormulaC28H29N5O4
  • Average mass499.561 Da
  • Monoisotopic mass499.221954 Da
  • ChemSpider ID1520207

More details:

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

4-[3-(3-Éthoxypropyl)-2-méthyl-4-oxo-3,4-dihydro-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11-yl]benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-(3-ethoxypropyl)-3,4-dihydro-2-methyl-4-oxo-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11-yl]-, propyl ester [ACD/Index Name]
Propyl 4-[3-(3-ethoxypropyl)-2-methyl-4-oxo-3,4-dihydro-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11-yl]benzoate [ACD/IUPAC Name]
Propyl-4-[3-(3-ethoxypropyl)-2-methyl-4-oxo-3,4-dihydro-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-11-yl]benzoat [German] [ACD/IUPAC Name]
4-[3-(3-Ethoxy-propyl)-2-methyl-4-oxo-3,4-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-11-yl]-benzoic acid propyl ester
845900-35-8 [RN]
propyl 4-(3-(3-ethoxypropyl)-2-methyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate
propyl 4-[3-(3-ethoxypropyl)-2-methyl-4-oxo-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-11-yl]benzoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 637.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.1±34.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 139.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1589.71
    ACD/KOC (pH 5.5): 6808.89
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1590.03
    ACD/KOC (pH 7.4): 6810.27
    Polar Surface Area: 99 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 380.8±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-016  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.008723
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -21.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5467
   Biowin2 (Non-Linear Model)     :   0.3222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1725  (months      )
   Biowin4 (Primary Survey Model) :   3.5516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0612
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6634
 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):  2.84E-011 Pa (2.13E-013 mm Hg)
  Log Koa (Koawin est  ): 25.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+005 
       Octanol/air (Koa) model:  1.65E+013 
   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 =  61.9331 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.072 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    :  1.67E+005
      Log Koc:  5.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.053E-002  L/mol-sec
  Kb Half-Life at pH 8:     262.774  days   
  Kb Half-Life at pH 7:       7.194  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.733 (BCF = 540.2)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+020  hours   (5.193E+018 days)
    Half-Life from Model Lake :  1.36E+021  hours   (5.665E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       4.52e-010       4.14         1000       
   Water     7.76            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.98            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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