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- Double-bond stereo
3-{(Z)-[2-(Allylsulfanyl)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}phenyl acetate
CC(=O)Oc1cccc(c1)/C=C\2/C(=O)SC(=N2)SCC=C
InChI=1S/C15H13NO3S2/c1-3-7-20-15-16-13(14(18)21-15)9-11-5-4-6-12(8-11)19-10(2)17/h3-6,8-9H,1,7H2,2H3/b13-9-
QKLUMRQFQDBWEK-LCYFTJDESA-N
CSID:1920709, http://www.chemspider.com/Chemical-Structure.1920709.html (accessed 07:24, May 17, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.79 (Adapted Stein & Brown method) Melting Pt (deg C): 185.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-008 (Modified Grain method) Subcooled liquid VP: 7.41E-007 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): 4.229 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.540E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -8.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7697 Biowin2 (Non-Linear Model) : 0.9278 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6336 (weeks-months) Biowin4 (Primary Survey Model) : 3.6159 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2131 Biowin6 (MITI Non-Linear Model): 0.0390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2785 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): 9.88E-005 Pa (7.41E-007 mm Hg) Log Koa (Koawin est ): 11.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0304 Octanol/air (Koa) model: 0.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.523 Mackay model : 0.708 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.4670 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.273 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): 0.616 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2979 Log Koc: 3.474 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.099E+000 L/mol-sec Kb Half-Life at pH 8: 7.301 days Kb Half-Life at pH 7: 73.010 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.319 (BCF = 208.7) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 2.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.61E+006 hours (1.921E+005 days) Half-Life from Model Lake : 5.029E+007 hours (2.095E+006 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.00395 2.94 1000 Water 11.2 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.2 8.1e+003 0 Persistence Time: 1.84e+003 hr
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