ChemSpider 2D Image | 3-Cyclopentyl-11-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C27H27N5O2

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

  • Molecular FormulaC27H27N5O2
  • Average mass453.536 Da
  • Monoisotopic mass453.216461 Da
  • ChemSpider ID1450479

More details:

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

3-Cyclopentyl-11-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-Cyclopentyl-11-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-Cyclopentyl-11-[2-(4-méthoxyphényl)éthyl]-2-méthyl-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-cyclopentyl-3,11-dihydro-11-[2-(4-methoxyphenyl)ethyl]-2-methyl- [ACD/Index Name]
3-cyclopentyl-11-(4-methoxyphenethyl)-2-methyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
3-Cyclopentyl-11-[2-(4-methoxy-phenyl)-ethyl]-2-methyl-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
3-cyclopentyl-11-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
799839-75-1 [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: 695.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±3.0 kJ/mol
    Flash Point: 374.4±34.3 °C
    Index of Refraction: 1.712
    Molar Refractivity: 130.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2018.03
    ACD/KOC (pH 5.5): 8070.93
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2023.55
    ACD/KOC (pH 7.4): 8092.97
    Polar Surface Area: 73 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 333.4±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-015  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.001287
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -16.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9284
   Biowin2 (Non-Linear Model)     :   0.8894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0097  (months      )
   Biowin4 (Primary Survey Model) :   3.4074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1637
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0128
 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):  3.45E-010 Pa (2.59E-012 mm Hg)
  Log Koa (Koawin est  ): 21.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+003 
       Octanol/air (Koa) model:  2.07E+009 
   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 =  76.4165 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.680 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    :  5.18E+005
      Log Koc:  5.714 

 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 = 3.746 (BCF = 5575)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.292E+014  hours   (3.038E+013 days)
    Half-Life from Model Lake : 7.955E+015  hours   (3.314E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       3.43e-006       3.36         1000       
   Water     3.05            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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