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N-{[2-(3-Pyridinyl)-1,3-thiazol-4-yl]methyl}-2-thiophenesulfonamide
c1cc(cnc1)c2nc(cs2)CNS(=O)(=O)c3cccs3
InChI=1S/C13H11N3O2S3/c17-21(18,12-4-2-6-19-12)15-8-11-9-20-13(16-11)10-3-1-5-14-7-10/h1-7,9,15H,8H2
FIAZGEDORHINTK-UHFFFAOYSA-N
CSID:4469907, http://www.chemspider.com/Chemical-Structure.4469907.html (accessed 15:18, May 21, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.70 (Adapted Stein & Brown method) Melting Pt (deg C): 215.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-010 (Modified Grain method) Subcooled liquid VP: 1.86E-008 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): 162.6 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1707.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.697E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -12.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4323 Biowin2 (Non-Linear Model) : 0.0316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2393 (months ) Biowin4 (Primary Survey Model) : 3.3422 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3152 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7064 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): 2.48E-006 Pa (1.86E-008 mm Hg) Log Koa (Koawin est ): 14.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21 Octanol/air (Koa) model: 180 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.8517 E-12 cm3/molecule-sec Half-Life = 0.772 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.909E+004 Log Koc: 4.996 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 = 0.794 (BCF = 6.217) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 2.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.696E+011 hours (1.54E+010 days) Half-Life from Model Lake : 4.032E+012 hours (1.68E+011 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 1.49e-006 18.5 1000 Water 24.5 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.84e+003 hr
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