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

3-sec-Butyl-11-(4-ethylphenyl)-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 ID4327746

More details:






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

3-sec-Butyl-11-(4-ethylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-sec-Butyl-11-(4-ethylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-sec-Butyl-11-(4-éthylphényl)-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-ethylphenyl)-3,11-dihydro-3-(1-methylpropyl)- [ACD/Index Name]
11-(4-ethylphenyl)-3-(methylpropyl)-3-hydroquinoxalino[2',3'-5,4]pyrrolo[2,3-d]pyrimidin-4-one
3-(butan-2-yl)-11-(4-ethylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
3-(sec-butyl)-11-(4-ethylphenyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
847246-19-9 [RN]
AGN-PC-0KBGZP
AKOS005716469
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 543.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±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: 5.02
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1971.59
ACD/KOC (pH 5.5): 7941.84
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1973.26
ACD/KOC (pH 7.4): 7948.56
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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  0.06223
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4027 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]:  1.151E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -17.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8231
   Biowin2 (Non-Linear Model)     :   0.6531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1917  (months      )
   Biowin4 (Primary Survey Model) :   3.4112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3213
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9561
 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):  7.12E-009 Pa (5.34E-011 mm Hg)
  Log Koa (Koawin est  ): 21.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  421 
       Octanol/air (Koa) model:  1.12E+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 =  60.0533 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.137 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    :  9.604E+005
      Log Koc:  5.982 

 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 = 2.544 (BCF = 349.8)
       log Kow used: 4.21 (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:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.19e-008       4.27         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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