ChemSpider 2D Image | 11-(4-Butylphenyl)-3-(2,5-dimethylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C30H27N5O

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

  • Molecular FormulaC30H27N5O
  • Average mass473.568 Da
  • Monoisotopic mass473.221558 Da
  • ChemSpider ID1436992

More details:

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

11-(4-Butylphenyl)-3-(2,5-dimethylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
11-(4-Butylphenyl)-3-(2,5-dimethylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
11-(4-Butylphényl)-3-(2,5-diméthylphényl)-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-(2,5-dimethylphenyl)-3,11-dihydro- [ACD/Index Name]
11-(4-butylphenyl)-3-(2,5-dimethylphenyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
799792-53-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 633.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 336.9±34.3 °C
    Index of Refraction: 1.689
    Molar Refractivity: 142.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 15065.80
    ACD/KOC (pH 5.5): 34055.44
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15066.76
    ACD/KOC (pH 7.4): 34057.61
    Polar Surface Area: 63 Å2
    Polarizability: 56.6±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 374.2±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-016  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.0001592
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.067E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -17.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0047
   Biowin2 (Non-Linear Model)     :   0.9276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1722  (months      )
   Biowin4 (Primary Survey Model) :   3.4334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3408
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9527
 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):  2.76E-011 Pa (2.07E-013 mm Hg)
  Log Koa (Koawin est  ): 23.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+005 
       Octanol/air (Koa) model:  1.57E+011 
   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 =  76.5708 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 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    :  7.702E+006
      Log Koc:  6.887 

 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 = 4.450 (BCF = 2.818e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.813E+015  hours   (2.839E+014 days)
    Half-Life from Model Lake : 7.433E+016  hours   (3.097E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       4.28e-006       3.35         1000       
   Water     1.44            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 5.98e+003 hr

    Click to predict properties on the Chemicalize site


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