N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetamide
c1ccc2c(c1)C(=O)N(S2(=O)=O)CC(=O)Nc3ccc4c(c3)OCCO4
InChI=1S/C17H14N2O6S/c20-16(18-11-5-6-13-14(9-11)25-8-7-24-13)10-19-17(21)12-3-1-2-4-15(12)26(19,22)23/h1-6,9H,7-8,10H2,(H,18,20)
MBVMKFVQGGAPBW-UHFFFAOYSA-N
CSID:925712, http://www.chemspider.com/Chemical-Structure.925712.html (accessed 02:38, Sep 24, 2023)
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) = -0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.37 (Adapted Stein & Brown method) Melting Pt (deg C): 266.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-014 (Modified Grain method) Subcooled liquid VP: 3.1E-011 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): 133.7 log Kow used: -0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.597E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.99 (KowWin est) Log Kaw used: -11.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0847 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3003 (weeks-months) Biowin4 (Primary Survey Model) : 3.4936 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1317 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0626 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): 4.13E-009 Pa (3.1E-011 mm Hg) Log Koa (Koawin est ): 10.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 726 Octanol/air (Koa) model: 0.00406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.4454 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs 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 : 22.16 Log Koc: 1.346 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: -0.99 (estimated) Volatilization from Water: Henry LC: 1.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.502E+009 hours (3.126E+008 days) Half-Life from Model Lake : 8.184E+010 hours (3.41E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0408 0.848 1000 Water 50.7 900 1000 Soil 49.2 1.8e+003 1000 Sediment 0.0973 8.1e+003 0 Persistence Time: 702 hr
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