- Double-bond stereo
(5Z)-5-[3-Chloro-5-methoxy-4-(2-propyn-1-yloxy)benzylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CCCN1C(=O)/C(=C/c2cc(c(c(c2)Cl)OCC#C)OC)/SC1=O
InChI=1S/C17H16ClNO4S/c1-4-6-19-16(20)14(24-17(19)21)10-11-8-12(18)15(23-7-5-2)13(9-11)22-3/h2,8-10H,4,6-7H2,1,3H3/b14-10-
KEMOCCDSWTUNBX-UVTDQMKNSA-N
CSID:1414863, http://www.chemspider.com/Chemical-Structure.1414863.html (accessed 12:22, Mar 29, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.23 (Adapted Stein & Brown method) Melting Pt (deg C): 234.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-012 (Modified Grain method) Subcooled liquid VP: 1.72E-009 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): 5.741 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56222 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.915E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -8.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6548 Biowin2 (Non-Linear Model) : 0.5732 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0679 (months ) Biowin4 (Primary Survey Model) : 3.3088 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1921 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4443 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): 2.29E-007 Pa (1.72E-009 mm Hg) Log Koa (Koawin est ): 11.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.1 Octanol/air (Koa) model: 0.0723 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.853 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.1704 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.730 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.103000 E-17 cm3/molecule-sec Half-Life = 0.545 Days (at 7E11 mol/cm3) Half-Life = 13.078 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3143 Log Koc: 3.497 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 = 1.948 (BCF = 88.74) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 2.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.89E+006 hours (2.038E+005 days) Half-Life from Model Lake : 5.335E+007 hours (2.223E+006 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.0619 2.74 1000 Water 13.5 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.996 1.3e+004 0 Persistence Time: 1.76e+003 hr
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