ChemSpider 2D Image | 6-(4-Ethyl-1-piperazinyl)-5-{(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,4-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile | C22H29N5O3S2

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

  • Molecular FormulaC22H29N5O3S2
  • Average mass475.627 Da
  • Monoisotopic mass475.171173 Da
  • ChemSpider ID4621808

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarbonitrile, 6-(4-ethyl-1-piperazinyl)-1,2-dihydro-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-1,4-dimethyl-2-oxo- [ACD/Index Name]
6-(4-Ethyl-1-piperazinyl)-5-{(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden]methyl}-1,4-dimethyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
6-(4-Ethyl-1-piperazinyl)-5-{(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,4-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
6-(4-Éthyl-1-pipérazinyl)-5-{(Z)-[3-(3-méthoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène]méthyl}-1,4-diméthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
6-(4-ethylpiperazin-1-yl)-5-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
6-(4-ethylpiperazin-1-yl)-5-{(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
6-(4-ethylpiperazin-1-yl)-5-{[(5Z)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
620150-18-7 [RN]
AC1NVZPP
AKOS002715642
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 488.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.1±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 128.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): -1.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.24
    Polar Surface Area: 138 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 69.4±5.0 dyne/cm
    Molar Volume: 350.4±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-017  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  199
       log Kow used: 0.52 (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 :   7.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -16.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4905
   Biowin2 (Non-Linear Model)     :   0.1688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4390  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2617
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4745
 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):  7.89E-012 Pa (5.92E-014 mm Hg)
  Log Koa (Koawin est  ): 17.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E+005 
       Octanol/air (Koa) model:  2.67E+004 
   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 = 263.7326 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.200 Min
   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    :  888.6
      Log Koc:  2.949 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.716E+015  hours   (7.151E+013 days)
    Half-Life from Model Lake : 1.872E+016  hours   (7.801E+014 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       0.000239        0.944        1000       
   Water     51.5            4.32e+003    1000       
   Soil      48.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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