ChemSpider 2D Image | 3-Isobutyl-2-methyl-11-octyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C25H33N5O

3-Isobutyl-2-methyl-11-octyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one

  • Molecular FormulaC25H33N5O
  • Average mass419.562 Da
  • Monoisotopic mass419.268524 Da
  • ChemSpider ID1454460

More details:

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

3-Isobutyl-2-methyl-11-octyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-Isobutyl-2-methyl-11-octyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-Isobutyl-2-méthyl-11-octyl-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, 3,11-dihydro-2-methyl-3-(2-methylpropyl)-11-octyl- [ACD/Index Name]
2-methyl-3-(2-methylpropyl)-11-octyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
3-isobutyl-2-methyl-11-octyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
840457-54-7 [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: 603.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 318.9±34.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 124.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.97
    ACD/LogD (pH 5.5): 6.98
    ACD/BCF (pH 5.5): 118216.63
    ACD/KOC (pH 5.5): 148646.58
    ACD/LogD (pH 7.4): 6.98
    ACD/BCF (pH 7.4): 118639.74
    ACD/KOC (pH 7.4): 149178.59
    Polar Surface Area: 63 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 350.2±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.03E-010 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):  0.0004546
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.704E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -12.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8664
   Biowin2 (Non-Linear Model)     :   0.8300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0303
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7075
 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):  1.37E-008 Pa (1.03E-010 mm Hg)
  Log Koa (Koawin est  ): 19.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  218 
       Octanol/air (Koa) model:  6.34E+006 
   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 =  52.7328 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.434 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    :  1.547E+006
      Log Koc:  6.190 

 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 = 2.846 (BCF = 701.8)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.569E+011  hours   (1.487E+010 days)
    Half-Life from Model Lake : 3.894E+012  hours   (1.622E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.00018         4.87         1000       
   Water     2.13            900          1000       
   Soil      42.9            1.8e+003     1000       
   Sediment  55              8.1e+003     0          
     Persistence Time: 3.83e+003 hr

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