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ChemSpider 2D Image | 3-[(3-sec-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-7-methyl-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one | C21H24N4O3S2

3-[(3-sec-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-7-methyl-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC21H24N4O3S2
  • Average mass444.570 Da
  • Monoisotopic mass444.128967 Da
  • ChemSpider ID3663411

More details:

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

3-[(3-sec-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-7-methyl-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-[(3-sec-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-7-methyl-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-[(3-sec-Butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-7-méthyl-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 7-methyl-3-[[3-(1-methylpropyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-2-(4-morpholinyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 496.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.1±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.13
ACD/KOC (pH 5.5): 141.91
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.13
ACD/KOC (pH 7.4): 141.92
Polar Surface Area: 123 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 315.1±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-012 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):  571.8
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9003e+005 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 :   4.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -11.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4036
   Biowin2 (Non-Linear Model)     :   0.0273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8448  (months      )
   Biowin4 (Primary Survey Model) :   3.3195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3369
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7845
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 12.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  0.504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.4903 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.543 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    :  3536
      Log Koc:  3.549 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.056E+010  hours   (1.273E+009 days)
    Half-Life from Model Lake : 3.333E+011  hours   (1.389E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0419          0.717        1000       
   Water     53.3            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 763 hr

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