ChemSpider 2D Image | MFCD03496078 | C22H24N4O4S2

MFCD03496078

  • Molecular FormulaC22H24N4O4S2
  • Average mass472.580 Da
  • Monoisotopic mass472.123901 Da
  • ChemSpider ID4864859

  • Double-bond stereo - Double-bond stereo

More details:

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

3-((5Z)-5-{[9-METHYL-2-(4-METHYL-1-PIPERIDINYL)-4-OXO-4H-PYRIDO[1,2-A]PYRIMIDIN-3-YL]METHYLENE}-4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL)PROPANOIC ACID
3-[(5Z)-5-{[9-Methyl-2-(4-methyl-1-piperidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylen}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propansäure [German] [ACD/IUPAC Name]
3-[(5Z)-5-{[9-Methyl-2-(4-methyl-1-piperidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid [ACD/IUPAC Name]
3-[(5Z)-5-{[9-Methyl-2-(4-methylpiperidin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
3-Thiazolidinepropanoic acid, 5-[[9-methyl-2-(4-methyl-1-piperidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-4-oxo-2-thioxo-, (5Z)- [ACD/Index Name]
Acide 3-[(5Z)-5-{[9-méthyl-2-(4-méthyl-1-pipéridinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]méthylène}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoïque [French] [ACD/IUPAC Name]
MFCD03496078
(Z)-3-(5-((9-methyl-2-(4-methylpiperidin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
3-(5-{[9-methyl-2-(4-methylpiperidyl)-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid
3-[(5Z)-5-{[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 561.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.3±6.0 kJ/mol
Flash Point: 293.5±32.9 °C
Index of Refraction: 1.723
Molar Refractivity: 126.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.66
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 320.0±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  774.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-019  (Modified Grain method)
    Subcooled liquid VP: 1.66E-015 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):  139.2
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99037 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Thiazolidinones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -14.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.5252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1562  (months      )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1284
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0296
 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):  2.21E-013 Pa (1.66E-015 mm Hg)
  Log Koa (Koawin est  ): 15.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+007 
       Octanol/air (Koa) model:  1.93E+003 
   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 = 248.7927 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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    :  3286
      Log Koc:  3.517 

 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: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.732E+013  hours   (1.555E+012 days)
    Half-Life from Model Lake : 4.072E+014  hours   (1.697E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0448          0.84         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 820 hr

Click to predict properties on the Chemicalize site


Advertisement