Try beta.chemspider
2-(3,4,5-Trimethoxyphenyl)-4H-3,1-benzoxathiin-4-one
COc1cc(cc(c1OC)OC)C2OC(=O)c3ccccc3S2
InChI=1S/C17H16O5S/c1-19-12-8-10(9-13(20-2)15(12)21-3)17-22-16(18)11-6-4-5-7-14(11)23-17/h4-9,17H,1-3H3
OMVXBNMLTNAIPZ-UHFFFAOYSA-N
CSID:2013188, http://www.chemspider.com/Chemical-Structure.2013188.html (accessed 11:53, May 19, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.75 (Adapted Stein & Brown method) Melting Pt (deg C): 191.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-009 (Modified Grain method) Subcooled liquid VP: 1.68E-007 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): 183.7 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78373 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.094E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -9.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1592 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4305 (weeks-months) Biowin4 (Primary Survey Model) : 3.8285 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6935 Biowin6 (MITI Non-Linear Model): 0.5954 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7638 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): 2.24E-005 Pa (1.68E-007 mm Hg) Log Koa (Koawin est ): 11.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.134 Octanol/air (Koa) model: 0.0869 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.829 Mackay model : 0.915 Octanol/air (Koa) model: 0.874 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.7000 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9310 Log Koc: 3.969 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 = 0.773 (BCF = 5.93) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 5.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+008 hours (7.914E+006 days) Half-Life from Model Lake : 2.072E+009 hours (8.633E+007 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.00043 1.13 1000 Water 24.8 900 1000 Soil 75.1 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.37e+003 hr
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