ChemSpider 2D Image | (5E)-1-[2-(1-Cyclohexen-1-yl)ethyl]-5-({[3-(4-morpholinyl)propyl]amino}methylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C20H30N4O3S

(5E)-1-[2-(1-Cyclohexen-1-yl)ethyl]-5-({[3-(4-morpholinyl)propyl]amino}methylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC20H30N4O3S
  • Average mass406.542 Da
  • Monoisotopic mass406.203857 Da
  • ChemSpider ID4619250

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-[2-(1-Cyclohexen-1-yl)ethyl]-5-({[3-(4-morpholinyl)propyl]amino}methylen)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
(5E)-1-[2-(1-Cyclohexen-1-yl)ethyl]-5-({[3-(4-morpholinyl)propyl]amino}methylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
(5E)-1-[2-(1-Cyclohexén-1-yl)éthyl]-5-({[3-(4-morpholinyl)propyl]amino}méthylène)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
4,6(1H,5H)-Pyrimidinedione, 1-[2-(1-cyclohexen-1-yl)ethyl]dihydro-5-[[[3-(4-morpholinyl)propyl]amino]methylene]-2-thioxo-, (5E)- [ACD/Index Name]
(5E)-1-[2-(Cyclohex-1-en-1-yl)ethyl]-5-({[3-(morpholin-4-yl)propyl]amino}methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
(5E)-1-[2-(cyclohex-1-en-1-yl)ethyl]-5-({[3-(morpholin-4-yl)propyl]amino}methylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(3-morpholin-4-ylpropylamino)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
1-(2-Cyclohex-1-enyl-ethyl)-2-mercapto-5-[(3-morpholin-4-yl-propylamino)-methylene]-1H-pyrimidine-4,6-dione
672317-67-8 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.617
    Molar Refractivity: 112.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): -0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.40
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.14
    Polar Surface Area: 106 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 61.5±5.0 dyne/cm
    Molar Volume: 320.3±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-015  (Modified Grain method)
    Subcooled liquid VP: 1.83E-012 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):  42.48
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6593.6 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 :   5.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.796E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -15.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5755
   Biowin2 (Non-Linear Model)     :   0.1274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9533  (months      )
   Biowin4 (Primary Survey Model) :   3.4176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1231
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4317
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 17.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  1.36E+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 = 351.3700 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.917 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   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    :  1406
      Log Koc:  3.148 

 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 = 0.938 (BCF = 8.679)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+014  hours   (8.225E+012 days)
    Half-Life from Model Lake : 2.154E+015  hours   (8.973E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       4.1e-005        0.34         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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