ChemSpider 2D Image | (5Z)-2-(4-Acetyl-1-piperazinyl)-5-(4-methoxybenzylidene)-1,3-thiazol-4(5H)-one | C17H19N3O3S

(5Z)-2-(4-Acetyl-1-piperazinyl)-5-(4-methoxybenzylidene)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID1289475

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-(4-Acetyl-1-piperazinyl)-5-(4-methoxybenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-2-(4-Acetyl-1-piperazinyl)-5-(4-methoxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-(4-Acétyl-1-pipérazinyl)-5-(4-méthoxybenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 2-(4-acetyl-1-piperazinyl)-5-[(4-methoxyphenyl)methylene]-, (5Z)- [ACD/Index Name]
(5Z)-2-(4-acetylpiperazin-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
1-acetyl-4-{5-[(4-methoxyphenyl)methylene]-4-oxo(1,3-thiazolin-2-yl)}piperazine
2-(4-Acetyl-piperazin-1-yl)-5-(4-methoxy-benzylidene)-thiazol-4-one
304889-77-8 [RN]

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

ZINC00048273 [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: 562.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.8±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 94.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.29
ACD/KOC (pH 5.5): 114.60
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.29
ACD/KOC (pH 7.4): 114.74
Polar Surface Area: 88 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 260.8±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  1464
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4288.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.695E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -14.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9252
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1252
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6482
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 15.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0521 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.969E+004
      Log Koc:  4.696 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.72E+013  hours   (1.133E+012 days)
    Half-Life from Model Lake : 2.968E+014  hours   (1.237E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.54e-008       1.39         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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