ChemSpider 2D Image | 3-(4-Chlorobenzyl)-11-(3-methoxypropyl)-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C24H22ClN5O2

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

  • Molecular FormulaC24H22ClN5O2
  • Average mass447.917 Da
  • Monoisotopic mass447.146210 Da
  • ChemSpider ID575827

More details:

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

3-(4-Chlorbenzyl)-11-(3-methoxypropyl)-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-11-(3-methoxypropyl)-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-11-(3-méthoxypropyl)-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-[(4-chlorophenyl)methyl]-3,11-dihydro-11-(3-methoxypropyl)-2-methyl- [ACD/Index Name]
3-(4-Chloro-benzyl)-11-(3-methoxy-propyl)-2-methyl-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
3-(4-chlorobenzyl)-11-(3-methoxypropyl)-2-methyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
3-[(4-chlorophenyl)methyl]-11-(3-methoxypropyl)-2-methyl-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
839703-96-7 [RN]

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

MLS000042025 [DBID]
SMR000042612 [DBID]
ZINC02255907 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 676.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 363.0±34.3 °C
    Index of Refraction: 1.693
    Molar Refractivity: 124.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1556.35
    ACD/KOC (pH 5.5): 6702.77
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1559.52
    ACD/KOC (pH 7.4): 6716.43
    Polar Surface Area: 73 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 323.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-014  (Modified Grain method)
    Subcooled liquid VP: 8.86E-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):  0.02612
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.430E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -17.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2147
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9398  (months      )
   Biowin4 (Primary Survey Model) :   3.2318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3271
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2433
 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):  1.18E-009 Pa (8.86E-012 mm Hg)
  Log Koa (Koawin est  ): 21.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+003 
       Octanol/air (Koa) model:  4.8E+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 =  54.2793 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.365 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    :  1.662E+005
      Log Koc:  5.221 

 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 = 2.599 (BCF = 397.6)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.078E+015  hours   (2.116E+014 days)
    Half-Life from Model Lake :  5.54E+016  hours   (2.308E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       2.17e-007       4.73         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement