ChemSpider 2D Image | 11-(4-Butylphenyl)-2-methyl-3-(1-phenylethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C31H29N5O

11-(4-Butylphenyl)-2-methyl-3-(1-phenylethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one

  • Molecular FormulaC31H29N5O
  • Average mass487.595 Da
  • Monoisotopic mass487.237213 Da
  • ChemSpider ID2625250

More details:

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

11-(4-Butylphenyl)-2-methyl-3-(1-phenylethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
11-(4-Butylphenyl)-2-methyl-3-(1-phenylethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
11-(4-Butylphényl)-2-méthyl-3-(1-phényléthyl)-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, 11-(4-butylphenyl)-3,11-dihydro-2-methyl-3-(1-phenylethyl)- [ACD/Index Name]
11-(4-butylphenyl)-2-methyl-3-(1-phenylethyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
371132-60-4 [RN]
AC1MP5RP
AGN-PC-0KAEHN
AKOS005470233
MCULE-8897720022
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 631.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.8±34.3 °C
    Index of Refraction: 1.680
    Molar Refractivity: 147.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.20
    ACD/LogD (pH 5.5): 6.00
    ACD/BCF (pH 5.5): 21309.59
    ACD/KOC (pH 5.5): 43640.26
    ACD/LogD (pH 7.4): 6.00
    ACD/BCF (pH 7.4): 21325.39
    ACD/KOC (pH 7.4): 43672.61
    Polar Surface Area: 63 Å2
    Polarizability: 58.5±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 390.3±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-016  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  6.013e-005
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -18.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0167
   Biowin2 (Non-Linear Model)     :   0.9524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4704
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3474
 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):  2.2E-011 Pa (1.65E-013 mm Hg)
  Log Koa (Koawin est  ): 25.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+005 
       Octanol/air (Koa) model:  7.76E+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 =  56.5237 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 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    :  6.52E+007
      Log Koc:  7.814 

 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 = 4.702 (BCF = 5.037e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+017  hours   (5.786E+015 days)
    Half-Life from Model Lake : 1.515E+018  hours   (6.312E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       4.01e-007       4.54         1000       
   Water     1.75            900          1000       
   Soil      41              1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 4.01e+003 hr

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