1,2-Benzothiazol-3(2H)-one 1,1-dioxide
c1ccc2c(c1)C(=O)NS2(=O)=O
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
CVHZOJJKTDOEJC-UHFFFAOYSA-N
CSID:4959, http://www.chemspider.com/Chemical-Structure.4959.html (accessed 11:42, Mar 29, 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) = 0.45 Log Kow (Exper. database match) = 0.91 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.76 (Adapted Stein & Brown method) Melting Pt (deg C): 159.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-007 (Modified Grain method) MP (exp database): 228 dec deg C Subcooled liquid VP: 1.56E-005 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): 789.2 log Kow used: 0.91 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4000 mg/L (25 deg C) Exper. Ref: SEIDELL,A (1941) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1696.2 mg/L Wat Sol (Exper. database match) = 4000.00 Exper. Ref: SEIDELL,A (1941) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.146E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (exp database) Log Kaw used: -7.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6603 Biowin2 (Non-Linear Model) : 0.6005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7944 (weeks ) Biowin4 (Primary Survey Model) : 3.5834 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2000 Biowin6 (MITI Non-Linear Model): 0.0926 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.00208 Pa (1.56E-005 mm Hg) Log Koa (Koawin est ): 8.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00144 Octanol/air (Koa) model: 3.97E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0495 Mackay model : 0.103 Octanol/air (Koa) model: 0.00317 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8800 E-12 cm3/molecule-sec Half-Life = 1.819 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.13 Log Koc: 1.507 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: 0.91 (expkow database) Volatilization from Water: Henry LC: 1.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.442E+005 hours (2.684E+004 days) Half-Life from Model Lake : 7.028E+006 hours (2.928E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0384 43.7 1000 Water 35.4 360 1000 Soil 64.5 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 600 hr
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