1-Methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide
Cn1c2ccc(cc2c(=O)s1)S(=O)(=O)N
InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
DFPYCCVFXMWMJM-UHFFFAOYSA-N
CSID:1345, http://www.chemspider.com/Chemical-Structure.1345.html (accessed 19:58, Apr 19, 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) = -0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.29 (Adapted Stein & Brown method) Melting Pt (deg C): 168.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-007 (Modified Grain method) Subcooled liquid VP: 5.84E-006 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): 4676 log Kow used: -0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53524 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.313E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.37 (KowWin est) Log Kaw used: -7.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6312 Biowin2 (Non-Linear Model) : 0.3870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6593 (weeks-months) Biowin4 (Primary Survey Model) : 3.4953 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0105 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4702 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): 0.000779 Pa (5.84E-006 mm Hg) Log Koa (Koawin est ): 7.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00385 Octanol/air (Koa) model: 3.41E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.236 Octanol/air (Koa) model: 0.000273 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6847 E-12 cm3/molecule-sec Half-Life = 2.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.398 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.38 Log Koc: 1.287 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 = 0.500 (BCF = 3.162) log Kow used: -0.37 (estimated) Volatilization from Water: Henry LC: 7.51E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+006 hours (5.077E+004 days) Half-Life from Model Lake : 1.329E+007 hours (5.539E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0123 54.8 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 973 hr
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