ChemSpider 2D Image | (5Z)-5-(4-Methylbenzylidene)-2-(4-methyl-1-piperazinyl)-1,3-thiazol-4(5H)-one | C16H19N3OS

(5Z)-5-(4-Methylbenzylidene)-2-(4-methyl-1-piperazinyl)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC16H19N3OS
  • Average mass301.407 Da
  • Monoisotopic mass301.124878 Da
  • ChemSpider ID611569

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Methylbenzyliden)-2-(4-methyl-1-piperazinyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-(4-Methylbenzylidene)-2-(4-methyl-1-piperazinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-(4-Méthylbenzylidène)-2-(4-méthyl-1-pipérazinyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-[(4-methylphenyl)methylene]-2-(4-methyl-1-piperazinyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-(4-methylbenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
(5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
1347744-90-4 [RN]
5-(4-Methylbenzylidene)-2-(4-methyl-1-piperazinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
5-(4-Methyl-benzylidene)-2-(4-methyl-piperazin-1-yl)-thiazol-4-one
5-[(4-methylphenyl)methylene]-2-(4-methylpiperazinyl)-1,3-thiazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37246032 [DBID]
BIM-0034094.P001 [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: 442.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.6±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 87.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.57
    ACD/KOC (pH 5.5): 22.22
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.03
    ACD/KOC (pH 7.4): 283.86
    Polar Surface Area: 61 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 241.0±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-009  (Modified Grain method)
    Subcooled liquid VP: 4.49E-007 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):  381.4
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4147.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.724E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -13.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4535
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2034  (months      )
   Biowin4 (Primary Survey Model) :   3.0563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1095
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6254
 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):  5.99E-005 Pa (4.49E-007 mm Hg)
  Log Koa (Koawin est  ): 15.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.644 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.0376 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.804E+005
      Log Koc:  5.256 

 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 = 0.652 (BCF = 4.488)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.186E+012  hours   (1.328E+011 days)
    Half-Life from Model Lake : 3.476E+013  hours   (1.448E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       9.09e-009       1.1          1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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