ChemSpider 2D Image | 3-(2-Chlorobenzyl)-11-cyclohexyl-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C26H24ClN5O

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

  • Molecular FormulaC26H24ClN5O
  • Average mass457.955 Da
  • Monoisotopic mass457.166931 Da
  • ChemSpider ID1454388

More details:

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

3-(2-Chlorbenzyl)-11-cyclohexyl-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-11-cyclohexyl-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-11-cyclohexyl-2-méthyl-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-[(2-chlorophenyl)methyl]-11-cyclohexyl-3,11-dihydro-2-methyl- [ACD/Index Name]
3-(2-chlorobenzyl)-11-cyclohexyl-2-methyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
3-[(2-chlorophenyl)methyl]-11-cyclohexyl-2-methyl-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
840456-79-3 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 696.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 374.9±34.3 °C
    Index of Refraction: 1.739
    Molar Refractivity: 129.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.28
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9680.19
    ACD/KOC (pH 5.5): 24796.97
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9702.42
    ACD/KOC (pH 7.4): 24853.91
    Polar Surface Area: 63 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 321.1±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-015  (Modified Grain method)
    Subcooled liquid VP: 3.28E-012 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):  0.0003984
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.867E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -15.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5572
   Biowin2 (Non-Linear Model)     :   0.0563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9263  (months      )
   Biowin4 (Primary Survey Model) :   3.2271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3960
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5450
 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):  4.37E-010 Pa (3.28E-012 mm Hg)
  Log Koa (Koawin est  ): 21.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E+003 
       Octanol/air (Koa) model:  6.11E+008 
   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 =  51.2724 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.503 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    :  6E+006
      Log Koc:  6.778 

 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 = 4.180 (BCF = 1.514e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.828E+013  hours   (2.428E+012 days)
    Half-Life from Model Lake : 6.357E+014  hours   (2.649E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       2.85e-005       5.01         1000       
   Water     1.77            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 5.69e+003 hr

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