Try beta.chemspider
3-(Allyloxy)-1,2-benzothiazole 1,1-dioxide
C=CCOC1=NS(=O)(=O)c2c1cccc2
InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2
WHHIPMZEDGBUCC-UHFFFAOYSA-N
CSID:82698, http://www.chemspider.com/Chemical-Structure.82698.html (accessed 14:22, 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) = 2.89 Log Kow (Exper. database match) = 1.40 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.13 (Adapted Stein & Brown method) Melting Pt (deg C): 130.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-006 (Modified Grain method) MP (exp database): 138.5 deg C Subcooled liquid VP: 0.000131 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): 2108 log Kow used: 1.40 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 150 mg/L ( deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5578 mg/L Wat Sol (Exper. database match) = 150.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.310E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (exp database) Log Kaw used: -4.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6413 Biowin2 (Non-Linear Model) : 0.4597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7058 (weeks-months) Biowin4 (Primary Survey Model) : 3.5256 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1488 Biowin6 (MITI Non-Linear Model): 0.0510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2598 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): 0.0175 Pa (0.000131 mm Hg) Log Koa (Koawin est ): 5.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000172 Octanol/air (Koa) model: 9.93E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00617 Mackay model : 0.0136 Octanol/air (Koa) model: 7.94E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.9158 E-12 cm3/molecule-sec Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.899 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 182.1 Log Koc: 2.260 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 = 0.378 (BCF = 2.388) log Kow used: 1.40 (expkow database) Volatilization from Water: Henry LC: 1.52E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 577.1 hours (24.04 days) Half-Life from Model Lake : 6420 hours (267.5 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.441 5.82 1000 Water 43.5 900 1000 Soil 55.9 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 643 hr
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