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6-Bromo-2H-1,4-benzothiazin-3(4H)-one
c1cc2c(cc1Br)NC(=O)CS2
InChI=1S/C8H6BrNOS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
QXMFOFHASVVZIT-UHFFFAOYSA-N
CSID:221394, http://www.chemspider.com/Chemical-Structure.221394.html (accessed 05:03, Jun 13, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.48 (Adapted Stein & Brown method) Melting Pt (deg C): 159.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-007 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 3913 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.476E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -8.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7953 Biowin2 (Non-Linear Model) : 0.0989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6345 (weeks-months) Biowin4 (Primary Survey Model) : 3.7364 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2476 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2867 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): 0.00249 Pa (1.87E-005 mm Hg) Log Koa (Koawin est ): 9.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0012 Octanol/air (Koa) model: 0.000659 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0416 Mackay model : 0.0878 Octanol/air (Koa) model: 0.0501 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.0404 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.336 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.288400 E-17 cm3/molecule-sec Half-Life = 3.974 Days (at 7E11 mol/cm3) Half-Life = 95.367 Hrs Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 339.3 Log Koc: 2.531 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: 0.95 (estimated) Volatilization from Water: Henry LC: 8.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.127E+007 hours (4.694E+005 days) Half-Life from Model Lake : 1.229E+008 hours (5.121E+006 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 0.00111 2.6 1000 Water 41.2 900 1000 Soil 58.7 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.04e+003 hr
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