Try beta.chemspider
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl [(4-methylphenyl)sulfanyl]acetate
O=C(OCC(=O)c1ccc2OCCOc2c1)CSc3ccc(cc3)C
InChI=1S/C19H18O5S/c1-13-2-5-15(6-3-13)25-12-19(21)24-11-16(20)14-4-7-17-18(10-14)23-9-8-22-17/h2-7,10H,8-9,11-12H2,1H3
VPZNSIOILMADOY-UHFFFAOYSA-N
CSID:7182985, http://www.chemspider.com/Chemical-Structure.7182985.html (accessed 20:22, Apr 27, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.42 (Adapted Stein & Brown method) Melting Pt (deg C): 190.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-009 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 61.75 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.512 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 : 3.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.864E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -9.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1179 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4327 (weeks-months) Biowin4 (Primary Survey Model) : 3.4494 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3415 Biowin6 (MITI Non-Linear Model): 0.0724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0606 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): 2.71E-005 Pa (2.03E-007 mm Hg) Log Koa (Koawin est ): 12.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.111 Octanol/air (Koa) model: 0.363 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.8 Mackay model : 0.899 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.8010 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.482 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.87 Log Koc: 1.762 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.624E+001 L/mol-sec Kb Half-Life at pH 8: 7.338 hours Kb Half-Life at pH 7: 3.058 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.059 (BCF = 11.45) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 3.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.519E+008 hours (1.466E+007 days) Half-Life from Model Lake : 3.839E+009 hours (1.599E+008 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.00018 0.757 1000 Water 18.6 900 1000 Soil 81.3 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.55e+003 hr
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