ChemSpider 2D Image | 2-(4-Acetyl-piperazin-1-yl)-5-(2-isopropoxy-benzylidene)-thiazol-4-one | C19H23N3O3S

2-(4-Acetyl-piperazin-1-yl)-5-(2-isopropoxy-benzylidene)-thiazol-4-one

  • Molecular FormulaC19H23N3O3S
  • Average mass373.469 Da
  • Monoisotopic mass373.146027 Da
  • ChemSpider ID959756

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-(4-Acetyl-1-piperazinyl)-5-(2-isopropoxybenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-2-(4-Acetyl-1-piperazinyl)-5-(2-isopropoxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-2-(4-Acétyl-1-pipérazinyl)-5-(2-isopropoxybenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5E)-2-(4-Acetylpiperazin-1-yl)-5-(2-isopropoxybenzylidene)-1,3-thiazol-4(5H)-one
2-(4-Acetyl-piperazin-1-yl)-5-(2-isopropoxy-benzylidene)-thiazol-4-one
4(5H)-Thiazolone, 2-(4-acetyl-1-piperazinyl)-5-[[2-(1-methylethoxy)phenyl]methylene]-, (5E)- [ACD/Index Name]
(5E)-2-(4-acetylpiperazin-1-yl)-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-4-one
(5E)-2-(4-acetylpiperazin-1-yl)-5-[2-(propan-2-yloxy)benzylidene]-1,3-thiazol-4(5H)-one
1-acetyl-4-(5-{[2-(methylethoxy)phenyl]methylene}-4-oxo(1,3-thiazolin-2-yl))piperazine
2-(4-Acetyl-1-piperazinyl)-5-(2-isopropoxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2663/0113485 [DBID]
AG-690/40640598 [DBID]
BAS 01871906 [DBID]
ZINC00868834 [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: 559.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.0±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 103.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.15
    ACD/KOC (pH 5.5): 254.83
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.17
    ACD/KOC (pH 7.4): 255.11
    Polar Surface Area: 88 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 292.1±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-011  (Modified Grain method)
    Subcooled liquid VP: 4.08E-009 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):  165.7
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  655.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.067E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -14.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.9337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0086
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8936
 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):  5.44E-007 Pa (4.08E-009 mm Hg)
  Log Koa (Koawin est  ): 16.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51 
       Octanol/air (Koa) model:  3.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.3911 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.446E+005
      Log Koc:  5.160 

 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 = 0.589 (BCF = 3.885)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+013  hours   (6.697E+011 days)
    Half-Life from Model Lake : 1.753E+014  hours   (7.305E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.5e-007        1.31         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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