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ChemSpider 2D Image | MFCD01955337 | C21H25N5O3S2

MFCD01955337

  • Molecular FormulaC21H25N5O3S2
  • Average mass459.585 Da
  • Monoisotopic mass459.139893 Da
  • ChemSpider ID4870500

  • Double-bond stereo - Double-bond stereo

More details:

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

3-{(Z)-[3-(2-Methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden]methyl}-9-methyl-2-(4-methyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-{(Z)-[3-(2-Methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-2-(4-methyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-{(Z)-[3-(2-Méthoxyéthyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène]méthyl}-9-méthyl-2-(4-méthyl-1-pipérazinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
3-{(Z)-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
361996-80-7 [RN]
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-9-methyl-2-(4-methyl-1-piperazinyl)- [ACD/Index Name]
MFCD01955337
(5Z)-3-(2-methoxyethyl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
3-((Z)-[3-(2-METHOXYETHYL)-4-OXO-2-THIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL)-9-METHYL-2-(4-METHYL-1-PIPERAZINYL)-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE
3-(2-methoxyethyl)-5-{[9-methyl-2-(4-methylpiperazinyl)-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]methylene}-2-thioxo-1,3-thiazolidin-4-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 504.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.1±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 125.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): -1.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.09
    Polar Surface Area: 126 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 325.9±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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-016  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  640.3
       log Kow used: -1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.975E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1912
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5569  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3663
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6675
 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):  4.92E-011 Pa (3.69E-013 mm Hg)
  Log Koa (Koawin est  ): 14.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E+004 
       Octanol/air (Koa) model:  34.8 
   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 = 346.6457 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.216 Min
   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    :  2766
      Log Koc:  3.442 

 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: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.101E+014  hours   (4.588E+012 days)
    Half-Life from Model Lake : 1.201E+015  hours   (5.005E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000551        0.636        1000       
   Water     54              4.32e+003    1000       
   Soil      45.9            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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