ChemSpider 2D Image | MFCD01953124 | C19H21N5O3S2

MFCD01953124

  • Molecular FormulaC19H21N5O3S2
  • Average mass431.532 Da
  • Monoisotopic mass431.108582 Da
  • ChemSpider ID1468448

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[4-(2-Hydroxyethyl)-1-piperazinyl]-3-[(Z)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[4-(2-Hydroxyethyl)-1-piperazinyl]-3-[(Z)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-[4-(2-Hydroxyéthyl)-1-pipérazinyl]-3-[(Z)-(3-méthyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(Z)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one
361994-78-7 [RN]
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-[(Z)-(3-methyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]- [ACD/Index Name]
MFCD01953124
(5Z)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
(Z)-5-((2-(4-(2-hydroxyethyl)piperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methylene)-3-methyl-2-thioxothiazolidin-4-one
5-({2-[4-(2-hydroxyethyl)piperazinyl]-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)}methylene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one

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

BAS 02251862 [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: 516.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±6.0 kJ/mol
    Flash Point: 266.0±32.9 °C
    Index of Refraction: 1.747
    Molar Refractivity: 116.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.55
    ACD/LogD (pH 5.5): -2.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 137 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 65.0±7.0 dyne/cm
    Molar Volume: 286.3±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) =  -2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-020  (Modified Grain method)
    Subcooled liquid VP: 1.24E-016 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):  1.116e+004
       log Kow used: -2.42 (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 :   2.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.42  (KowWin est)
  Log Kaw used:  -18.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7106
   Biowin2 (Non-Linear Model)     :   0.2565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7875  (months      )
   Biowin4 (Primary Survey Model) :   3.1895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1178
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1919
 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):  1.65E-014 Pa (1.24E-016 mm Hg)
  Log Koa (Koawin est  ): 15.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+008 
       Octanol/air (Koa) model:  1E+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 = 310.6071 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.794 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 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    :  504.2
      Log Koc:  2.703 

 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: -2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.358E+016  hours   (2.232E+015 days)
    Half-Life from Model Lake : 5.845E+017  hours   (2.435E+016 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       0.00407         0.788        1000       
   Water     50              1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  0.0972          1.3e+004     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement