ChemSpider 2D Image | MFCD02977707 | C19H22N4O2S2

MFCD02977707

  • Molecular FormulaC19H22N4O2S2
  • Average mass402.534 Da
  • Monoisotopic mass402.118408 Da
  • ChemSpider ID1468026

  • Double-bond stereo - Double-bond stereo

More details:

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

4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-[(Z)-(4-oxo-3-propyl-2-thioxo-5-thiazolidinylidene)methyl]-2-(propylamino)- [ACD/Index Name]
9-Methyl-3-[(Z)-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
9-Methyl-3-[(Z)-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
9-Méthyl-3-[(Z)-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
MFCD02977707
(5Z)-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-{[9-methyl-4-oxo-2-(propylamino)-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
380878-67-1 [RN]
5-{[9-methyl-4-oxo-2-(propylamino)(5-hydropyridino[1,2-a]pyrimidin-3-yl)]methylene}-3-propyl-2-thioxo-1,3-thiazolidin-4-one

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

ZINC02285357 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 455.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.3±31.5 °C
    Index of Refraction: 1.678
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.88
    ACD/KOC (pH 5.5): 152.54
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.89
    ACD/KOC (pH 7.4): 152.63
    Polar Surface Area: 122 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 299.0±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 7.48E-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):  244.3
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23620 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 :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.688E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1300
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2256  (months      )
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0248
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5512
 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):  9.97E-010 Pa (7.48E-012 mm Hg)
  Log Koa (Koawin est  ): 11.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E+003 
       Octanol/air (Koa) model:  0.0314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.715 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.4309 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 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    :  1.505E+004
      Log Koc:  4.178 

 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 = 0.276 (BCF = 1.888)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.3E+008  hours   (1.375E+007 days)
    Half-Life from Model Lake :   3.6E+009  hours   (1.5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0484          0.894        1000       
   Water     45.7            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 842 hr

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