ChemSpider 2D Image | 11-(4-Chlorobenzyl)-3-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C24H22ClN5O

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

  • Molecular FormulaC24H22ClN5O
  • Average mass431.917 Da
  • Monoisotopic mass431.151276 Da
  • ChemSpider ID1524638

More details:

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

11-(4-Chlorbenzyl)-3-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
11-(4-Chlorobenzyl)-3-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
11-(4-Chlorobenzyl)-3-(3-méthylbutyl)-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-chlorophenyl)methyl]-3,11-dihydro-3-(3-methylbutyl)- [ACD/Index Name]
11-(4-Chloro-benzyl)-3-(3-methyl-butyl)-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
11-(4-chlorobenzyl)-3-isopentyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
11-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
845802-59-7 [RN]
AC1M02GB
AGN-PC-0KB6DX
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 660.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.2±34.3 °C
    Index of Refraction: 1.701
    Molar Refractivity: 122.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4680.03
    ACD/KOC (pH 5.5): 14743.16
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4686.26
    ACD/KOC (pH 7.4): 14762.79
    Polar Surface Area: 63 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 316.6±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-013  (Modified Grain method)
    Subcooled liquid VP: 8.79E-011 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):  0.2656
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.371E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3644
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4534
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2133
 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):  1.17E-008 Pa (8.79E-011 mm Hg)
  Log Koa (Koawin est  ): 17.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  256 
       Octanol/air (Koa) model:  9.93E+004 
   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 =  59.4471 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.423E+006
      Log Koc:  6.153 

 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 = 2.783 (BCF = 606.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.084E+011  hours   (2.535E+010 days)
    Half-Life from Model Lake : 6.637E+012  hours   (2.765E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       5.63e-005       3.25         1000       
   Water     3.56            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.69            3.89e+004    0          
     Persistence Time: 8.59e+003 hr

    Click to predict properties on the Chemicalize site


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