ChemSpider 2D Image | (5E)-1-(4-Methylphenyl)-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C20H19N3O5

(5E)-1-(4-Methylphenyl)-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC20H19N3O5
  • Average mass381.382 Da
  • Monoisotopic mass381.132477 Da
  • ChemSpider ID1446578

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-(4-Methylphenyl)-5-{[5-(4-morpholinyl)-2-furyl]methylen}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-(4-Methylphenyl)-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-(4-Méthylphényl)-5-{[5-(4-morpholinyl)-2-furyl]méthylène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5E)-1-(4-Methylphenyl)-5-{[5-(morpholin-4-yl)-2-furyl]methylene}pyrimidine-2,4,6(1H,3H,5H)-trione
(5E)-6-Hydroxy-3-(4-methylphenyl)-5-{[5-(morpholin-4-yl)-2-furyl]methylene}pyrimidine-2,4(3H,5H)-dione
2,4(3H,5H)-pyrimidinedione, 6-hydroxy-3-(4-methylphenyl)-5-[[5-(4-morpholinyl)-2-furanyl]methylene]-, (5E)-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-methylphenyl)-5-[[5-(4-morpholinyl)-2-furanyl]methylene]-, (5E)- [ACD/Index Name]
(5E)-1-(4-methylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
(5E)-1-(4-methylphenyl)-5-{[5-(morpholin-4-yl)furan-2-yl]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
(5E)-6-hydroxy-3-(4-methylphenyl)-5-{[5-(morpholin-4-yl)furan-2-yl]methylidene}pyrimidine-2,4(3H,5H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0043785.P001 [DBID]
ZINC01213044 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.72
    ACD/KOC (pH 5.5): 88.61
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.57
    ACD/KOC (pH 7.4): 37.50
    Polar Surface Area: 92 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 277.4±3.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  205.4
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.447E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -16.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0680
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0180  (months      )
   Biowin4 (Primary Survey Model) :   2.9312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3300
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9940
 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):  3.15E-011 Pa (2.36E-013 mm Hg)
  Log Koa (Koawin est  ): 17.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+004 
       Octanol/air (Koa) model:  1.82E+005 
   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 = 286.6003 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.871 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  956
      Log Koc:  2.980 

 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 = 0.462 (BCF = 2.894)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+015  hours   (4.452E+013 days)
    Half-Life from Model Lake : 1.166E+016  hours   (4.857E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       8.48e-005       0.838        1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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