5-Ethyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-thiophenesulfonamide
O=S(=O)(NCCc1nc(sc1)C)c2sc(cc2)CC CopyCopied
InChI=1S/C12H16N2O2S3/c1-3-11-4-5-12(18-11)19(15,16)13-7-6-10-8-17-9(2)14-10/h4-5,8,13H,3,6-7H2,1-2H3 CopyCopied
MAUXOLGDHTVXFZ-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
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): 449.44 (Adapted Stein & Brown method) Melting Pt (deg C): 188.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-009 (Modified Grain method) Subcooled liquid VP: 5.08E-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): 11.32 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.583E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -8.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7609 Biowin2 (Non-Linear Model) : 0.5613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2753 (weeks-months) Biowin4 (Primary Survey Model) : 3.1856 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2248 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1191 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): 6.77E-005 Pa (5.08E-007 mm Hg) Log Koa (Koawin est ): 12.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0443 Octanol/air (Koa) model: 0.266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.615 Mackay model : 0.78 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3974 E-12 cm3/molecule-sec Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.731 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.452E+004 Log Koc: 4.390 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 = 1.950 (BCF = 89.04) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 6.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.677E+007 hours (6.988E+005 days) Half-Life from Model Lake : 1.83E+008 hours (7.623E+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 0.00147 11.5 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.737 8.1e+003 0 Persistence Time: 1.83e+003 hr
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