Found 178 results

Search term: MF = 'C_{26}H_{32}N_{4}O_{2}S_{2}'
ChemSpider 2D Image | 3-[(Z)-(3-Cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(3,5-dimethyl-1-piperidinyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one | C26H32N4O2S2

3-[(Z)-(3-Cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(3,5-dimethyl-1-piperidinyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC26H32N4O2S2
  • Average mass496.688 Da
  • Monoisotopic mass496.196655 Da
  • ChemSpider ID4744372

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(Z)-(3-Cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-2-(3,5-dimethyl-1-piperidinyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-[(Z)-(3-Cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(3,5-dimethyl-1-piperidinyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-[(Z)-(3-Cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-2-(3,5-diméthyl-1-pipéridinyl)-7-méthyl-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[(Z)-(3-cyclohexyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-2-(3,5-dimethyl-1-piperidinyl)-7-methyl- [ACD/Index Name]
(5Z)-3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-cyclohexyl-5-{[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
3-[(Z)-(3-cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
5-{[2-(3,5-dimethylpiperidyl)-7-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]methylene}-3-cyclohexyl-2-thioxo-1,3-thiazolidin-4-one
797764-28-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 539.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.0±32.9 °C
    Index of Refraction: 1.710
    Molar Refractivity: 140.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.14
    ACD/KOC (pH 5.5): 1257.57
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.15
    ACD/KOC (pH 7.4): 1257.64
    Polar Surface Area: 114 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 360.4±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-017  (Modified Grain method)
    Subcooled liquid VP: 5.51E-014 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):  0.3002
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.81 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 :   8.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.705E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7261
   Biowin2 (Non-Linear Model)     :   0.2922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7383  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3760
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7491
 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):  7.35E-012 Pa (5.51E-014 mm Hg)
  Log Koa (Koawin est  ): 13.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+005 
       Octanol/air (Koa) model:  6.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.4891 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.227 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    :  1.353E+005
      Log Koc:  5.131 

 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 = 2.365 (BCF = 231.5)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+008  hours   (6.527E+006 days)
    Half-Life from Model Lake : 1.709E+009  hours   (7.12E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0081          0.802        1000       
   Water     6.46            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  2.63            3.89e+004    0          
     Persistence Time: 4.55e+003 hr

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