ChemSpider 2D Image | 3-Butyl-2-methyl-11-(3-methylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C24H23N5O

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

  • Molecular FormulaC24H23N5O
  • Average mass397.472 Da
  • Monoisotopic mass397.190247 Da
  • ChemSpider ID1476403

More details:






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

3-Butyl-2-methyl-11-(3-methylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-Butyl-2-methyl-11-(3-methylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-Butyl-2-méthyl-11-(3-méthylphényl)-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-butyl-3,11-dihydro-2-methyl-11-(3-methylphenyl)- [ACD/Index Name]
377057-29-9 [RN]
3-butyl-2-methyl-11-(3-methylphenyl)-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
3-butyl-2-methyl-11-(m-tolyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
3-Butyl-2-methyl-11-m-tolyl-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
C24H23N5O

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

ZINC02302813 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 555.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.5±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1212.08
ACD/KOC (pH 5.5): 5606.32
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1213.19
ACD/KOC (pH 7.4): 5611.43
Polar Surface Area: 63 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 306.5±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-014  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  0.01451
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -17.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9316
   Biowin2 (Non-Linear Model)     :   0.9225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0875
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2659
 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):  4.96E-009 Pa (3.72E-011 mm Hg)
  Log Koa (Koawin est  ): 22.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  605 
       Octanol/air (Koa) model:  6.15E+009 
   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 =  52.1900 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.459 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    :  9.167E+005
      Log Koc:  5.962 

 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 = 3.114 (BCF = 1300)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.343E+016  hours   (5.597E+014 days)
    Half-Life from Model Lake : 1.465E+017  hours   (6.106E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       2.35e-008       4.92         1000       
   Water     8.37            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  17.2            8.1e+003     0          
     Persistence Time: 2.21e+003 hr




                    

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