ChemSpider 2D Image | 5-[(Z)-(3-Ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-(1-piperidinyl)-1,2-dihydro-3-pyridinecarbonitrile | C19H22N4O2S2

5-[(Z)-(3-Ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-(1-piperidinyl)-1,2-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC19H22N4O2S2
  • Average mass402.534 Da
  • Monoisotopic mass402.118408 Da
  • ChemSpider ID1449917

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarbonitrile, 5-[(Z)-(3-ethyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-1,2-dihydro-1,4-dimethyl-2-oxo-6-(1-piperidinyl)- [ACD/Index Name]
5-[(Z)-(3-Ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-1,4-dimethyl-2-oxo-6-(1-piperidinyl)-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
5-[(Z)-(3-Ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-(1-piperidinyl)-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
5-[(Z)-(3-Éthyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-1,4-diméthyl-2-oxo-6-(1-pipéridinyl)-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
5-[(Z)-(3-Ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-(piperidin-1-yl)-1,2-dihydropyridine-3-carbonitrile
5-[(3-ethyl-4-oxo-2-thioxo(1,3-thiazolidin-5-ylidene))methyl]-1,4-dimethyl-2-oxo-6-piperidylhydropyridine-3-carbonitrile
5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
5-{[(5Z)-3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-1,4-dimethyl-2-oxo-6-(piperidin-1-yl)-1,2-dihydropyridine-3-carbonitrile
620154-17-8 [RN]

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

ZINC02246352 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 422.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.1±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 109.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.66
    ACD/KOC (pH 5.5): 88.03
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.67
    ACD/KOC (pH 7.4): 88.27
    Polar Surface Area: 125 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 72.3±5.0 dyne/cm
    Molar Volume: 289.7±5.0 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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-015  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  26.71
       log Kow used: 2.08 (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
       Allylic/Vinyl Nitriles
       Acrylamides
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.226E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0780
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8640  (months      )
   Biowin4 (Primary Survey Model) :   3.3246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0898
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2608
 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):  3.24E-010 Pa (2.43E-012 mm Hg)
  Log Koa (Koawin est  ): 13.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+003 
       Octanol/air (Koa) model:  5.64 
   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 = 159.1785 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.866875 E-17 cm3/molecule-sec
      Half-Life =     1.322 Days (at 7E11 mol/cm3)
      Half-Life =     31.728 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    :  1961
      Log Koc:  3.293 

 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 = 0.904 (BCF = 8.011)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.177E+009  hours   (3.824E+008 days)
    Half-Life from Model Lake : 1.001E+011  hours   (4.171E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.0527          1.53         1000       
   Water     26.9            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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