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Search term: MJTBKMWNFWOLEG-LGMDPLHJBE (Found by InChIKey (full match))

ChemSpider 2D Image | 3-{(Z)-[3-(3-Methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-7-methyl-2-(4-methyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-4-one | C22H27N5O3S2

3-{(Z)-[3-(3-Methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-7-methyl-2-(4-methyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC22H27N5O3S2
  • Average mass473.612 Da
  • Monoisotopic mass473.155518 Da
  • ChemSpider ID1552777
  • Double-bond stereo - Double-bond stereo


More details:






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

3-{(Z)-[3-(3-Methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden]methyl}-7-methyl-2-(4-methyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-{(Z)-[3-(3-Methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-7-methyl-2-(4-methyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-{(Z)-[3-(3-Méthoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène]méthyl}-7-méthyl-2-(4-méthyl-1-pipérazinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-7-methyl-2-(4-methyl-1-piperazinyl)- [ACD/Index Name]
(5Z)-3-(3-methoxypropyl)-5-[[7-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(3-methoxypropyl)-5-{[7-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
3-(3-methoxypropyl)-5-{[7-methyl-2-(4-methylpiperazinyl)-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]methylene}-2-thioxo-1,3-thiazolidin-4-one
3-{(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-7-methyl-2-(4-methylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
489403-17-0 [RN]

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

BAS 03425182 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 518.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.4±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 130.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 126 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 341.9±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-016  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  198.6
       log Kow used: -0.68 (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 :   1.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.142E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -15.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1845
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5259  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3586
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6415
 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):  2.41E-011 Pa (1.81E-013 mm Hg)
  Log Koa (Koawin est  ): 14.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  83 
   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 = 341.9738 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.520 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    :  4997
      Log Koc:  3.699 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.438E+013  hours   (3.516E+012 days)
    Half-Life from Model Lake : 9.205E+014  hours   (3.836E+013 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       0.00149         0.644        1000       
   Water     54              4.32e+003    1000       
   Soil      45.8            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 1.47e+003 hr




                    

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