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- Double-bond stereo
Ethyl 1-[(E)-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-3-piperidinecarboxylate
CCN1C(=O)/C(=C\N2CCCC(C2)C(=O)OCC)/SC1=S
InChI=1S/C14H20N2O3S2/c1-3-16-12(17)11(21-14(16)20)9-15-7-5-6-10(8-15)13(18)19-4-2/h9-10H,3-8H2,1-2H3/b11-9+
UDCZKMFPYCKGFS-PKNBQFBNSA-N
CSID:4905635, http://www.chemspider.com/Chemical-Structure.4905635.html (accessed 14:01, Jun 14, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.46 (Adapted Stein & Brown method) Melting Pt (deg C): 210.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-010 (Modified Grain method) Subcooled liquid VP: 3.57E-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): 1538 log Kow used: 0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6274e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.076E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.86 (KowWin est) Log Kaw used: -10.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7703 Biowin2 (Non-Linear Model) : 0.9475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3045 (weeks-months) Biowin4 (Primary Survey Model) : 3.5203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3177 Biowin6 (MITI Non-Linear Model): 0.0618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2561 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): 4.76E-006 Pa (3.57E-008 mm Hg) Log Koa (Koawin est ): 11.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.63 Octanol/air (Koa) model: 0.0957 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.7114 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.974 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): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 180.5 Log Koc: 2.257 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.86 (estimated) Volatilization from Water: Henry LC: 4.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.337E+009 hours (9.738E+007 days) Half-Life from Model Lake : 2.55E+010 hours (1.062E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000212 1.93 1000 Water 42.1 900 1000 Soil 57.9 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.03e+003 hr
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