ChemSpider 2D Image | 3-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one | C19H18N4O3S2

3-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC19H18N4O3S2
  • Average mass414.501 Da
  • Monoisotopic mass414.082031 Da
  • ChemSpider ID1271691
  • Double-bond stereo - Double-bond stereo


More details:






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

3-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
3-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-(4-morpholinyl)-3-[(Z)-[4-oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene]methyl]- [ACD/Index Name]
(5Z)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-{[2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
2-(morpholin-4-yl)-3-{(Z)-[4-oxo-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
385395-14-2 [RN]
5-[(2-morpholin-4-yl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl))methylene]-3-prop-2-enyl-2-thioxo-1,3-thiazolidin-4-one

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

BAS 03353382 [DBID]
ZINC01302359 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 481.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.9±31.5 °C
    Index of Refraction: 1.724
    Molar Refractivity: 112.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.78
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 48.33
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.58
    ACD/KOC (pH 7.4): 48.33
    Polar Surface Area: 123 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 59.9±7.0 dyne/cm
    Molar Volume: 284.7±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) =  -0.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  653.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  284.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.99E-015  (Modified Grain method)
        Subcooled liquid VP: 2.95E-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):  376.9
           log Kow used: -0.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.8934e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Thiazolidinones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.45E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.774E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.57  (KowWin est)
      Log Kaw used:  -12.227  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.657
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4179
       Biowin2 (Non-Linear Model)     :   0.0412
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9113  (months      )
       Biowin4 (Primary Survey Model) :   3.3628  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1733
       Biowin6 (MITI Non-Linear Model):   0.0009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6740
     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):  3.93E-010 Pa (2.95E-012 mm Hg)
      Log Koa (Koawin est  ): 11.657
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.63E+003 
           Octanol/air (Koa) model:  0.111 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.899 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 291.4169 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.426 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.820000 E-17 cm3/molecule-sec
          Half-Life =     0.406 Days (at 7E11 mol/cm3)
          Half-Life =      9.753 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    :  1321
          Log Koc:  3.121 
    
     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: -0.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.221E+010  hours   (3.425E+009 days)
        Half-Life from Model Lake : 8.968E+011  hours   (3.737E+010 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       0.0342          0.808        1000       
       Water     53.6            1.44e+003    1000       
       Soil      46.3            2.88e+003    1000       
       Sediment  0.104           1.3e+004     0          
         Persistence Time: 832 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement