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- Double-bond stereo
3-[(Z)-(6-Methoxy-3-oxo-1-benzofuran-2(3H)-ylidene)methyl]phenyl methanesulfonate
O=S(=O)(Oc1cccc(c1)\C=C3/Oc2cc(OC)ccc2C3=O)C
InChI=1S/C17H14O6S/c1-21-12-6-7-14-15(10-12)22-16(17(14)18)9-11-4-3-5-13(8-11)23-24(2,19)20/h3-10H,1-2H3/b16-9-
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CSID:5577239, http://www.chemspider.com/Chemical-Structure.5577239.html (accessed 18:47, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.33 (Adapted Stein & Brown method) Melting Pt (deg C): 207.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-010 (Modified Grain method) Subcooled liquid VP: 5.11E-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): 19.91 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1388 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 : 4.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.355E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -9.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8533 Biowin2 (Non-Linear Model) : 0.8942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2950 (weeks-months) Biowin4 (Primary Survey Model) : 3.4800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2545 Biowin6 (MITI Non-Linear Model): 0.0437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1005 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): 6.81E-006 Pa (5.11E-008 mm Hg) Log Koa (Koawin est ): 12.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.44 Octanol/air (Koa) model: 1.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.3806 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1684 Log Koc: 3.226 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 = 0.728 (BCF = 5.34) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 4.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.607E+008 hours (1.086E+007 days) Half-Life from Model Lake : 2.844E+009 hours (1.185E+008 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.000781 0.779 1000 Water 13.2 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.264 8.1e+003 0 Persistence Time: 1.74e+003 hr
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