ChemSpider 2D Image | (5E)-1-Cyclohexyl-5-(1-{[3-(4-morpholinyl)propyl]amino}ethylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C19H30N4O4

(5E)-1-Cyclohexyl-5-(1-{[3-(4-morpholinyl)propyl]amino}ethylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC19H30N4O4
  • Average mass378.466 Da
  • Monoisotopic mass378.226715 Da
  • ChemSpider ID21346806

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-Cyclohexyl-5-(1-{[3-(4-morpholinyl)propyl]amino}ethyliden)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-Cyclohexyl-5-(1-{[3-(4-morpholinyl)propyl]amino}ethylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-Cyclohexyl-5-(1-{[3-(4-morpholinyl)propyl]amino}éthylidène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4(3H,5H)-pyrimidinedione, 3-cyclohexyl-6-hydroxy-5-[1-[[3-(4-morpholinyl)propyl]amino]ethylidene]-, (5E)-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-cyclohexyl-5-[1-[[3-(4-morpholinyl)propyl]amino]ethylidene]-, (5E)- [ACD/Index Name]
(5E)-1-cyclohexyl-5-[1-(3-morpholin-4-ylpropylamino)ethylidene]-1,3-diazinane-2,4,6-trione
(5E)-3-cyclohexyl-6-hydroxy-5-(1-{[3-(morpholin-4-yl)propyl]amino}ethylidene)pyrimidine-2,4(3H,5H)-dione
573696-84-1 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±6.0 kJ/mol
    Flash Point: 277.2±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 100.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): -1.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 281.3±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-015  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  1544
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1625e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -18.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1686
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1238  (months      )
   Biowin4 (Primary Survey Model) :   3.0472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1253
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3610
 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):  4.25E-011 Pa (3.19E-013 mm Hg)
  Log Koa (Koawin est  ): 18.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+004 
       Octanol/air (Koa) model:  1.55E+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 = 270.0750 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.515 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  345.1
      Log Koc:  2.538 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.26E+016  hours   (3.859E+015 days)
    Half-Life from Model Lake :  1.01E+018  hours   (4.209E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.67e-007       0.914        1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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