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3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl methanesulfonate
COc1ccccc1c2coc3cc(ccc3c2=O)OS(=O)(=O)C
InChI=1S/C17H14O6S/c1-21-15-6-4-3-5-12(15)14-10-22-16-9-11(23-24(2,19)20)7-8-13(16)17(14)18/h3-10H,1-2H3
JDTDPCSGZOVMMK-UHFFFAOYSA-N
CSID:1272508, http://www.chemspider.com/Chemical-Structure.1272508.html (accessed 18:55, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.95 (Adapted Stein & Brown method) Melting Pt (deg C): 205.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-010 (Modified Grain method) Subcooled liquid VP: 6.58E-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): 210.2 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 460.82 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 : 3.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.747E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -9.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3740 Biowin2 (Non-Linear Model) : 0.0281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3445 (weeks-months) Biowin4 (Primary Survey Model) : 3.3932 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0546 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4700 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): 8.77E-006 Pa (6.58E-008 mm Hg) Log Koa (Koawin est ): 11.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.342 Octanol/air (Koa) model: 0.109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.6890 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.085000 E-17 cm3/molecule-sec Half-Life = 0.371 Days (at 7E11 mol/cm3) Half-Life = 8.915 Hrs Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 254.7 Log Koc: 2.406 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 = 0.645 (BCF = 4.412) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 3.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.515E+008 hours (1.465E+007 days) Half-Life from Model Lake : 3.834E+009 hours (1.598E+008 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.000622 1.05 1000 Water 28 900 1000 Soil 72 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.29e+003 hr
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