ChemSpider 2D Image | (5E)-1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-[(4-morpholinylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione | C19H24N4O6

(5E)-1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-[(4-morpholinylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC19H24N4O6
  • Average mass404.417 Da
  • Monoisotopic mass404.169586 Da
  • ChemSpider ID4610820

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-[(4-morpholinylamino)methylen]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-[(4-morpholinylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-[2-(3,4-Diméthoxyphényl)éthyl]-5-[(4-morpholinylamino)méthylène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-morpholinylamino)methylene]-, (5E)- [ACD/Index Name]
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(morpholin-4-ium-4-ylamino)methylidene]-2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-olate
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(morpholin-4-ium-4-ylamino)methylidene]-4,6-dioxopyrimidin-2-olate
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(morpholin-4-ylamino)methylidene]-1,3-diazinane-2,4,6-trione
573942-59-3 [RN]

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

ZINC05070290 [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: 1.618
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.75
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.96
    Polar Surface Area: 109 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 63.5±5.0 dyne/cm
    Molar Volume: 294.6±5.0 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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-017  (Modified Grain method)
    Subcooled liquid VP: 8.45E-014 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):  1.407e+004
       log Kow used: -0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2205e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.963E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -22.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5261
   Biowin2 (Non-Linear Model)     :   0.2516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1057  (months      )
   Biowin4 (Primary Survey Model) :   3.3402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3678
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1599
 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):  1.13E-011 Pa (8.45E-014 mm Hg)
  Log Koa (Koawin est  ): 21.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+005 
       Octanol/air (Koa) model:  9.86E+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 = 199.9454 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  309.5
      Log Koc:  2.491 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+021  hours   (5.208E+019 days)
    Half-Life from Model Lake : 1.364E+022  hours   (5.681E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.81e-010       1.27         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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