ChemSpider 2D Image | (5Z)-2-[4-(2-Fluorophenyl)-1-piperazinyl]-5-(4-hydroxybenzylidene)-1,3-thiazol-4(5H)-one | C20H18FN3O2S

(5Z)-2-[4-(2-Fluorophenyl)-1-piperazinyl]-5-(4-hydroxybenzylidene)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC20H18FN3O2S
  • Average mass383.439 Da
  • Monoisotopic mass383.110382 Da
  • ChemSpider ID1302276

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-[4-(2-Fluorophenyl)-1-piperazinyl]-5-(4-hydroxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-[4-(2-Fluorophényl)-1-pipérazinyl]-5-(4-hydroxybenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-(4-hydroxybenzylidene)-1,3-thiazol-4(5H)-one
(5Z)-2-[4-(2-Fluorphenyl)-1-piperazinyl]-5-(4-hydroxybenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
4(5H)-Thiazolone, 2-[4-(2-fluorophenyl)-1-piperazinyl]-5-[(4-hydroxyphenyl)methylene]-, (5Z)- [ACD/Index Name]
2-[4-(2-fluorophenyl)-1-piperazinyl]-5-(4-hydroxybenzylidene)-1,3-thiazol-4(5H)-one
2-[4-(2-fluorophenyl)piperazinyl]-5-[(4-hydroxyphenyl)methylene]-1,3-thiazolin-4-one
4-[(Z)-[2-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate
4-[(Z)-{2-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5(4H)-ylidene}methyl]phenolate
577999-82-7 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 565.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 295.8±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 104.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 81.00
    ACD/KOC (pH 5.5): 771.81
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 89.49
    ACD/KOC (pH 7.4): 852.72
    Polar Surface Area: 81 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 278.7±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 2.07E-010 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):  35.84
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1129.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -17.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3344
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2810
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4751
 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):  2.76E-008 Pa (2.07E-010 mm Hg)
  Log Koa (Koawin est  ): 20.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  8.39E+007 
   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 = 221.7915 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.547E+006
      Log Koc:  6.189 

 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 = 1.657 (BCF = 45.37)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+016  hours   (5.811E+014 days)
    Half-Life from Model Lake : 1.522E+017  hours   (6.34E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       1.11e-009       1.06         1000       
   Water     6.48            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.213           3.89e+004    0          
     Persistence Time: 6.66e+003 hr

    Click to predict properties on the Chemicalize site


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