ChemSpider 2D Image | (5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-2-(4-ethyl-1-piperazinyl)-1,3-thiazol-4(5H)-one | C17H19N3O3S

(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-2-(4-ethyl-1-piperazinyl)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC17H19N3O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5310648

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(1,3-Benzodioxol-5-ylmethylen)-2-(4-ethyl-1-piperazinyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-2-(4-ethyl-1-piperazinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-(1,3-Benzodioxol-5-ylméthylène)-2-(4-éthyl-1-pipérazinyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
4(5H)-Thiazolone, 5-(1,3-benzodioxol-5-ylmethylene)-2-(4-ethyl-1-piperazinyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
5-Benzo[1,3]dioxol-5-ylmethylene-2-(4-ethyl-piperazin-1-yl)-thiazol-4-one
685121-73-7 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  3148
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4782e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.324E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -14.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3169
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1637  (months      )
   Biowin4 (Primary Survey Model) :   3.0419  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2242
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7010
 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):  5.32E-006 Pa (3.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 418.4245 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.405 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2327
      Log Koc:  3.367 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.775E+012  hours   (3.656E+011 days)
    Half-Life from Model Lake : 9.573E+013  hours   (3.989E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.47e-008       0.548        1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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