ChemSpider 2D Image | 3-Allyl-11-[3-(4-morpholinyl)propyl]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C22H24N6O2

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

  • Molecular FormulaC22H24N6O2
  • Average mass404.465 Da
  • Monoisotopic mass404.196075 Da
  • ChemSpider ID1488810

More details:

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

3-Allyl-11-[3-(4-morpholinyl)propyl]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-Allyl-11-[3-(4-morpholinyl)propyl]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-Allyl-11-[3-(4-morpholinyl)propyl]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [French] [ACD/IUPAC Name]
3-Allyl-11-[3-(morpholin-4-yl)propyl]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
4H-Pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one, 3,11-dihydro-11-[3-(4-morpholinyl)propyl]-3-(2-propen-1-yl)- [ACD/Index Name]
11-[3-(morpholin-4-yl)propyl]-3-(prop-2-en-1-yl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
3-allyl-11-(3-morpholinopropyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
488129-03-9 [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: 653.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.0±34.3 °C
    Index of Refraction: 1.707
    Molar Refractivity: 114.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 19.50
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 19.97
    ACD/KOC (pH 7.4): 281.18
    Polar Surface Area: 76 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 293.4±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-013  (Modified Grain method)
    Subcooled liquid VP: 1.97E-010 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):  257.2
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87349 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -17.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0073
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7329  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8839  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1923
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0777
 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):  2.63E-008 Pa (1.97E-010 mm Hg)
  Log Koa (Koawin est  ): 18.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  1.21E+006 
   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 = 233.9754 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   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    :  2.418E+004
      Log Koc:  4.383 

 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 = 0.245 (BCF = 1.758)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+016  hours   (5.806E+014 days)
    Half-Life from Model Lake :  1.52E+017  hours   (6.334E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.85e-009       0.969        1000       
   Water     43.4            4.32e+003    1000       
   Soil      56.5            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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