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5-(2-Methyl-1,3-thiazol-4-yl)-N-(3-pyridinylmethyl)-2-thiophenesulfonamide
Cc1nc(cs1)c2ccc(s2)S(=O)(=O)NCc3cccnc3
InChI=1S/C14H13N3O2S3/c1-10-17-12(9-20-10)13-4-5-14(21-13)22(18,19)16-8-11-3-2-6-15-7-11/h2-7,9,16H,8H2,1H3
WAYUUERFFZCDEQ-UHFFFAOYSA-N
CSID:2074613, http://www.chemspider.com/Chemical-Structure.2074613.html (accessed 17:20, Jun 3, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.30 (Adapted Stein & Brown method) Melting Pt (deg C): 221.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-011 (Modified Grain method) Subcooled liquid VP: 9.42E-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): 910.7 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 530.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.829E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -12.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4803 Biowin2 (Non-Linear Model) : 0.0455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1335 (months ) Biowin4 (Primary Survey Model) : 3.2534 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3237 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4300 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): 1.26E-006 Pa (9.42E-009 mm Hg) Log Koa (Koawin est ): 15.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39 Octanol/air (Koa) model: 578 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2626 E-12 cm3/molecule-sec Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.892 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.605E+005 Log Koc: 5.205 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 = 1.215 (BCF = 16.41) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 3.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.419E+011 hours (1.425E+010 days) Half-Life from Model Lake : 3.73E+012 hours (1.554E+011 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 2.56e-006 15.8 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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