ChemSpider 2D Image | ethyl (3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate | C13H20N2O3S

ethyl (3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate

  • Molecular FormulaC13H20N2O3S
  • Average mass284.375 Da
  • Monoisotopic mass284.119476 Da
  • ChemSpider ID4675409
  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-[3-Méthyl-4-oxo-5-(1-pipéridinyl)-1,3-thiazolidin-2-ylidène]acétate d'éthyle [French] [ACD/IUPAC Name]
266-691-8 [EINECS]
Acetic acid, 2-[3-methyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylidene]-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-[3-methyl-4-oxo-5-(1-piperidinyl)-1,3-thiazolidin-2-ylidene]acetate [ACD/IUPAC Name]
Ethyl (2Z)-[3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate
ethyl (3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
Ethyl-(2Z)-[3-methyl-4-oxo-5-(1-piperidinyl)-1,3-thiazolidin-2-yliden]acetat [German] [ACD/IUPAC Name]
(3-Methyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylidene)acetic acid ethyl ester
3-Methyl-4-oxo-5-piperidino-δ(sup 2,a)-thiazolidineacetic acid ethyl ester

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

GO 687 [DBID]
NSC 310039 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 449.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.6±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.40
ACD/KOC (pH 5.5): 312.62
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.86
ACD/KOC (pH 7.4): 347.03
Polar Surface Area: 75 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 220.6±3.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-007  (Modified Grain method)
    MP  (exp database):  140 deg C
    Subcooled liquid VP: 4.58E-006 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):  145.9
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8328e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.104E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -6.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7912
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4192
   Biowin6 (MITI Non-Linear Model):   0.1623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4021
 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):  0.000611 Pa (4.58E-006 mm Hg)
  Log Koa (Koawin est  ): 9.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  0.000276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  0.0216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.3247 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  545.8
      Log Koc:  2.737 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.117 (BCF = 13.1)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.983E+005  hours   (8261 days)
    Half-Life from Model Lake : 2.163E+006  hours   (9.012E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0275          1.3          1000       
   Water     20.5            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 1.22e+003 hr


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