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3-(1,3-Benzothiazol-2-yl)-2-methyl-4-oxo-4H-chromen-7-yl acetate
Cc1c(c(=O)c2ccc(cc2o1)OC(=O)C)c3nc4ccccc4s3
InChI=1S/C19H13NO4S/c1-10-17(19-20-14-5-3-4-6-16(14)25-19)18(22)13-8-7-12(24-11(2)21)9-15(13)23-10/h3-9H,1-2H3
VGGPFBIRJVPAGZ-UHFFFAOYSA-N
CSID:854781, http://www.chemspider.com/Chemical-Structure.854781.html (accessed 18:56, Jul 6, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.89 (Adapted Stein & Brown method) Melting Pt (deg C): 213.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-010 (Modified Grain method) Subcooled liquid VP: 2.46E-008 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): 3.269 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.437E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -11.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8932 Biowin2 (Non-Linear Model) : 0.9800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4823 (weeks-months) Biowin4 (Primary Survey Model) : 3.6246 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3818 Biowin6 (MITI Non-Linear Model): 0.1056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0331 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): 3.28E-006 Pa (2.46E-008 mm Hg) Log Koa (Koawin est ): 15.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.915 Octanol/air (Koa) model: 859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.4764 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.960 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6569 Log Koc: 3.818 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.135E+000 L/mol-sec Kb Half-Life at pH 8: 1.124 days Kb Half-Life at pH 7: 11.243 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.408 (BCF = 25.57) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 4.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.32E+010 hours (9.668E+008 days) Half-Life from Model Lake : 2.531E+011 hours (1.055E+010 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 1.78e-005 0.365 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.77 8.1e+003 0 Persistence Time: 1.87e+003 hr
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