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- Double-bond stereo
(2E)-2-(3-Methoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl methanesulfonate
COc1cccc(c1)/C=C/2\C(=O)c3ccc(cc3O2)OS(=O)(=O)C
InChI=1S/C17H14O6S/c1-21-12-5-3-4-11(8-12)9-16-17(18)14-7-6-13(10-15(14)22-16)23-24(2,19)20/h3-10H,1-2H3/b16-9+
SQXBQUJMAOIZIU-CXUHLZMHSA-N
CSID:1519767, http://www.chemspider.com/Chemical-Structure.1519767.html (accessed 11:21, Jul 12, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.91 (Adapted Stein & Brown method) Melting Pt (deg C): 205.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.08E-010 (Modified Grain method) Subcooled liquid VP: 6.59E-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): 78.65 log Kow used: 2.25 (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 : 2.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.682E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -9.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.298 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): 8.79E-006 Pa (6.59E-008 mm Hg) Log Koa (Koawin est ): 11.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.341 Octanol/air (Koa) model: 0.0488 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 0.796 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 : 244.4 Log Koc: 2.388 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 = 1.030 (BCF = 10.71) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 2.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.975E+007 hours (2.073E+006 days) Half-Life from Model Lake : 5.428E+008 hours (2.262E+007 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 0.00347 1.05 1000 Water 19.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.48e+003 hr
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