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- Double-bond stereo
Methyl 4-[(E)-(3-allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
COC(=O)c1ccc(cc1)/C=C/2\C(=O)N(C(=S)S2)CC=C
InChI=1S/C15H13NO3S2/c1-3-8-16-13(17)12(21-15(16)20)9-10-4-6-11(7-5-10)14(18)19-2/h3-7,9H,1,8H2,2H3/b12-9+
DUVQOCZNVYTPJD-FMIVXFBMSA-N
CSID:1016311, http://www.chemspider.com/Chemical-Structure.1016311.html (accessed 22:06, May 6, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.00 (Adapted Stein & Brown method) Melting Pt (deg C): 213.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-010 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 117.1 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2197.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.649E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -8.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9798 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5793 (weeks-months) Biowin4 (Primary Survey Model) : 3.8213 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3398 Biowin6 (MITI Non-Linear Model): 0.0895 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2893 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): 3.25E-006 Pa (2.44E-008 mm Hg) Log Koa (Koawin est ): 11.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.922 Octanol/air (Koa) model: 0.0266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.68 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.0510 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.644 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec Half-Life = 0.347 Days (at 7E11 mol/cm3) Half-Life = 8.335 Hrs Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 425.7 Log Koc: 2.629 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.404E-002 L/mol-sec Kb Half-Life at pH 8: 182.172 days Kb Half-Life at pH 7: 4.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.019 (BCF = 10.45) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 3.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.732E+007 hours (1.138E+006 days) Half-Life from Model Lake : 2.98E+008 hours (1.242E+007 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.0152 2.36 1000 Water 20.2 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.41e+003 hr
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