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3-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(2-methyl-5-nitrophenyl)propanamide
Cc1ccc(cc1NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[N+](=O)[O-]
InChI=1S/C17H15N3O6S/c1-11-6-7-12(20(23)24)10-14(11)18-16(21)8-9-19-17(22)13-4-2-3-5-15(13)27(19,25)26/h2-7,10H,8-9H2,1H3,(H,18,21)
KUIZUPOMRFLCGD-UHFFFAOYSA-N
CSID:1086450, http://www.chemspider.com/Chemical-Structure.1086450.html (accessed 15:18, May 1, 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): 638.59 (Adapted Stein & Brown method) Melting Pt (deg C): 277.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-014 (Modified Grain method) Subcooled liquid VP: 7.16E-012 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): 2.855 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.118E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -13.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5219 Biowin2 (Non-Linear Model) : 0.1467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0400 (months ) Biowin4 (Primary Survey Model) : 3.3145 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3094 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9337 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): 9.55E-010 Pa (7.16E-012 mm Hg) Log Koa (Koawin est ): 15.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E+003 Octanol/air (Koa) model: 252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6423 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.932 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 869.2 Log Koc: 2.939 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 = 0.792 (BCF = 6.198) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 2.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.581E+011 hours (2.326E+010 days) Half-Life from Model Lake : 6.089E+012 hours (2.537E+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 0.00368 7.86 1000 Water 24.5 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 0.0905 1.3e+004 0 Persistence Time: 1.82e+003 hr
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