ChemSpider 2D Image | (5Z)-2-[4-(2-Hydroxyethyl)-1-piperazinyl]-5-[2-(trifluoromethyl)benzylidene]-1,3-thiazol-4(5H)-one | C17H18F3N3O2S

(5Z)-2-[4-(2-Hydroxyethyl)-1-piperazinyl]-5-[2-(trifluoromethyl)benzylidene]-1,3-thiazol-4(5H)-one

  • Molecular FormulaC17H18F3N3O2S
  • Average mass385.404 Da
  • Monoisotopic mass385.107178 Da
  • ChemSpider ID12932952

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-[4-(2-Hydroxyethyl)-1-piperazinyl]-5-[2-(trifluormethyl)benzyliden]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-2-[4-(2-Hydroxyethyl)-1-piperazinyl]-5-[2-(trifluoromethyl)benzylidene]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-[4-(2-Hydroxyéthyl)-1-pipérazinyl]-5-[2-(trifluorométhyl)benzylidène]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 2-[4-(2-hydroxyethyl)-1-piperazinyl]-5-[[2-(trifluoromethyl)phenyl]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
(5Z)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[2-(trifluoromethyl)benzylidene]-1,3-thiazol-4(5H)-one
2-[4-(2-Hydroxy-ethyl)-piperazin-1-yl]-5-(2-trifluoromethyl-benzylidene)-thiazol-4-one
884434-46-2 [RN]
MFCD08684704

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 495.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 253.4±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 93.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.71
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 21.05
    ACD/KOC (pH 7.4): 275.59
    Polar Surface Area: 81 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 270.1±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-012  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  357.4
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5623.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -17.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0029
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7397  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0892
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9893
 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):  2.77E-008 Pa (2.08E-010 mm Hg)
  Log Koa (Koawin est  ): 18.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  7.8E+005 
   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 =  90.0645 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.425 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.745E+004
      Log Koc:  4.942 

 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 = -0.428 (BCF = 0.3736)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.421E+015  hours   (3.926E+014 days)
    Half-Life from Model Lake : 1.028E+017  hours   (4.282E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       5.49e-009       2.34         1000       
   Water     44              4.32e+003    1000       
   Soil      55.9            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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