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Ethyl [(1,1-dioxido-4-propyl-4H-1,2,4-benzothiadiazin-3-yl)sulfanyl]acetate
O=C(OCC)CS/C2=N/S(=O)(=O)c1ccccc1N2CCC
InChI=1S/C14H18N2O4S2/c1-3-9-16-11-7-5-6-8-12(11)22(18,19)15-14(16)21-10-13(17)20-4-2/h5-8H,3-4,9-10H2,1-2H3
ZKFKDMPRFUODBB-UHFFFAOYSA-N
CSID:6965005, http://www.chemspider.com/Chemical-Structure.6965005.html (accessed 00:04, Jul 8, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.42 (Adapted Stein & Brown method) Melting Pt (deg C): 193.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-009 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 179.5 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.217E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -8.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.310 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7587 Biowin2 (Non-Linear Model) : 0.9025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5827 (weeks-months) Biowin4 (Primary Survey Model) : 3.5827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2685 Biowin6 (MITI Non-Linear Model): 0.0644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5710 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): 3.83E-005 Pa (2.87E-007 mm Hg) Log Koa (Koawin est ): 10.310 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0784 Octanol/air (Koa) model: 0.00501 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.739 Mackay model : 0.862 Octanol/air (Koa) model: 0.286 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.9531 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 928.2 Log Koc: 2.968 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.728 (BCF = 5.343) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 8.48E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.278E+007 hours (5.323E+005 days) Half-Life from Model Lake : 1.394E+008 hours (5.807E+006 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.00421 5.24 1000 Water 26 900 1000 Soil 73.9 1.8e+003 1000 Sediment 0.0854 8.1e+003 0 Persistence Time: 1.33e+003 hr
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