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

11-(4-Butylphenyl)-2-methyl-3-(4-methylbenzyl)-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 ID1452983

More details:

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

11-(4-Butylphenyl)-2-methyl-3-(4-methylbenzyl)-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-(4-methylbenzyl)-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-(4-méthylbenzyl)-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-[(4-methylphenyl)methyl]- [ACD/Index Name]
11-(4-Butyl-phenyl)-2-methyl-3-(4-methyl-benzyl)-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
11-(4-butylphenyl)-2-methyl-3-(4-methylbenzyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
11-(4-butylphenyl)-2-methyl-3-[(4-methylphenyl)methyl]-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
836645-61-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 641.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.8±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: 7.31
    ACD/LogD (pH 5.5): 6.17
    ACD/BCF (pH 5.5): 28839.30
    ACD/KOC (pH 5.5): 54193.51
    ACD/LogD (pH 7.4): 6.17
    ACD/BCF (pH 7.4): 28861.07
    ACD/KOC (pH 7.4): 54234.40
    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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-017  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  4.659e-005
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.598E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -18.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9433
   Biowin2 (Non-Linear Model)     :   0.8549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2160  (months      )
   Biowin4 (Primary Survey Model) :   3.4817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4835
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8027
 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):  1.43E-011 Pa (1.07E-013 mm Hg)
  Log Koa (Koawin est  ): 25.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+005 
       Octanol/air (Koa) model:  1.26E+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 =  53.9435 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.379 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    :  6.256E+007
      Log Koc:  7.796 

 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 = 4.524 (BCF = 3.346e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+017  hours   (6.96E+015 days)
    Half-Life from Model Lake : 1.822E+018  hours   (7.593E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       3.41e-007       4.76         1000       
   Water     1.24            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.16e+003 hr

    Click to predict properties on the Chemicalize site


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