ChemSpider 2D Image | MFCD02977706 | C19H22N4O2S2

MFCD02977706

  • Molecular FormulaC19H22N4O2S2
  • Average mass402.534 Da
  • Monoisotopic mass402.118408 Da
  • ChemSpider ID1289633

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(Z)-(3-Isopropyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-9-methyl-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-[(Z)-(3-Isopropyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-[(Z)-(3-Isopropyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-9-méthyl-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
378219-55-7 [RN]
4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-[(Z)-[3-(1-methylethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-2-(propylamino)- [ACD/Index Name]
MFCD02977706
(5Z)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-{[9-methyl-4-oxo-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
3-(methylethyl)-5-{[9-methyl-4-oxo-2-(propylamino)(5-hydropyridino[1,2-a]pyrimidin-3-yl)]methylene}-2-thioxo-1,3-thiazolidin-4-one
9-methyl-3-{(Z)-[4-oxo-3-(propan-2-yl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01808503 [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: 450.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.5±31.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 112.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.32
    ACD/KOC (pH 5.5): 158.50
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.32
    ACD/KOC (pH 7.4): 158.60
    Polar Surface Area: 122 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 298.1±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.14E-011 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):  282.3
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39585 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 :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.902E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1300
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2256  (months      )
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1243
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8486
 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):  1.52E-009 Pa (1.14E-011 mm Hg)
  Log Koa (Koawin est  ): 11.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+003 
       Octanol/air (Koa) model:  0.0261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.6932 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 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    :  1.288E+004
      Log Koc:  4.110 

 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 = 0.219 (BCF = 1.657)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.3E+008  hours   (1.375E+007 days)
    Half-Life from Model Lake :   3.6E+009  hours   (1.5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0489          0.887        1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 826 hr

    Click to predict properties on the Chemicalize site


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