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ChemSpider 2D Image | 3-(3-Ethoxypropyl)-11-(4-isopropylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C26H27N5O2

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

  • Molecular FormulaC26H27N5O2
  • Average mass441.525 Da
  • Monoisotopic mass441.216461 Da
  • ChemSpider ID3432365

More details:






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

3-(3-Ethoxypropyl)-11-(4-isopropylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-(3-Ethoxypropyl)-11-(4-isopropylphenyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-(3-Éthoxypropyl)-11-(4-isopropylphényl)-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-(3-ethoxypropyl)-3,11-dihydro-11-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
3-(3-Ethoxy-propyl)-11-(4-isopropyl-phenyl)-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
3-(3-ethoxypropyl)-11-(4-isopropylphenyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
3-(3-ethoxypropyl)-11-[4-(methylethyl)phenyl]-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
3-(3-ethoxypropyl)-11-[4-(propan-2-yl)phenyl]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
847036-35-5 [RN]
AC1N6Y7J
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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: 580.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.6±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 128.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1900.37
ACD/KOC (pH 5.5): 7735.63
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1901.80
ACD/KOC (pH 7.4): 7741.46
Polar Surface Area: 73 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 345.0±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-014  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  0.05666
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -19.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4548
   Biowin2 (Non-Linear Model)     :   0.0316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0857  (months      )
   Biowin4 (Primary Survey Model) :   3.3379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2060
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9292
 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):  8.43E-010 Pa (6.32E-012 mm Hg)
  Log Koa (Koawin est  ): 23.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E+003 
       Octanol/air (Koa) model:  3.87E+010 
   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 =  71.8214 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 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    :  3.13E+005
      Log Koc:  5.495 

 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 = 2.332 (BCF = 215)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.113E+017  hours   (3.797E+016 days)
    Half-Life from Model Lake : 9.942E+018  hours   (4.142E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       1.76e-009       3.57         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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