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- Double-bond stereo
(5E)-5-[2-(Allyloxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one
C=CCOc1ccccc1/C=C/2\C(=O)NC(=S)S2
InChI=1S/C13H11NO2S2/c1-2-7-16-10-6-4-3-5-9(10)8-11-12(15)14-13(17)18-11/h2-6,8H,1,7H2,(H,14,15,17)/b11-8+
YKKMFKQWHIAXEG-DHZHZOJOSA-N
CSID:1599541, http://www.chemspider.com/Chemical-Structure.1599541.html (accessed 11:57, Jun 10, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.32 (Adapted Stein & Brown method) Melting Pt (deg C): 211.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-010 (Modified Grain method) Subcooled liquid VP: 3.21E-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): 192.2 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1865.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.380E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -8.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9576 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4739 (weeks-months) Biowin4 (Primary Survey Model) : 3.7301 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3159 Biowin6 (MITI Non-Linear Model): 0.0955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2036 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): 4.28E-006 Pa (3.21E-008 mm Hg) Log Koa (Koawin est ): 10.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.701 Octanol/air (Koa) model: 0.00698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 0.358 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.8296 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.429 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): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 497 Log Koc: 2.696 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 = 1.046 (BCF = 11.11) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 1.6E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.094E+006 hours (2.539E+005 days) Half-Life from Model Lake : 6.648E+007 hours (2.77E+006 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.0352 2.13 1000 Water 21 900 1000 Soil 78.9 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 1.26e+003 hr
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