ChemSpider 2D Image | 9-(4-Methoxyphenyl)-1,7-dimethyl-3-[2-(4-morpholinyl)ethyl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione | C23H30N6O4

9-(4-Methoxyphenyl)-1,7-dimethyl-3-[2-(4-morpholinyl)ethyl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione

  • Molecular FormulaC23H30N6O4
  • Average mass454.522 Da
  • Monoisotopic mass454.232849 Da
  • ChemSpider ID578358

More details:

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

9-(4-Methoxyphenyl)-1,7-dimethyl-3-[2-(4-morpholinyl)ethyl]-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
9-(4-Methoxyphenyl)-1,7-dimethyl-3-[2-(4-morpholinyl)ethyl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
9-(4-Méthoxyphényl)-1,7-diméthyl-3-[2-(4-morpholinyl)éthyl]-6,7,8,9-tétrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-9-(4-methoxyphenyl)-1,7-dimethyl-3-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
848734-68-9 [RN]
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-morpholinoethyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
9-(4-methoxyphenyl)-1,7-dimethyl-3-[2-(morpholin-4-yl)ethyl]-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
9-(4-methoxyphenyl)-1,7-dimethyl-3-[2-(morpholin-4-yl)ethyl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione

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

MLS000041763 [DBID]
SMR000045807 [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: 670.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.5±34.3 °C
    Index of Refraction: 1.682
    Molar Refractivity: 122.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 2.48
    ACD/KOC (pH 5.5): 32.85
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 26.46
    ACD/KOC (pH 7.4): 349.90
    Polar Surface Area: 83 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 323.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-016  (Modified Grain method)
    Subcooled liquid VP: 4.23E-013 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):  6.262
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.543E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -17.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0948
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6183  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6833  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3493
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6419
 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):  5.64E-011 Pa (4.23E-013 mm Hg)
  Log Koa (Koawin est  ): 20.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E+004 
       Octanol/air (Koa) model:  1.14E+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 = 336.3065 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.899 Min
   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    :  398.1
      Log Koc:  2.600 

 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 = 1.417 (BCF = 26.11)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.217E+016  hours   (1.757E+015 days)
    Half-Life from Model Lake :   4.6E+017  hours   (1.917E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.38e-007       0.763        1000       
   Water     8.95            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.66e+003 hr

    Click to predict properties on the Chemicalize site


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