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- Double-bond stereo
2-[(2-Fluorophenyl)sulfanyl]ethyl (2E)-3-(6-methoxy-2-naphthyl)acrylate
Fc3ccccc3SCCOC(=O)\C=C\c2cc1ccc(OC)cc1cc2
InChI=1S/C22H19FO3S/c1-25-19-10-9-17-14-16(6-8-18(17)15-19)7-11-22(24)26-12-13-27-21-5-3-2-4-20(21)23/h2-11,14-15H,12-13H2,1H3/b11-7+
CENIMOWGFABZDP-YRNVUSSQSA-N
CSID:6051917, http://www.chemspider.com/Chemical-Structure.6051917.html (accessed 14:15, May 15, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.55 (Adapted Stein & Brown method) Melting Pt (deg C): 191.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-009 (Modified Grain method) Subcooled liquid VP: 7.13E-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): 0.0259 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0039955 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-011 atm-m3/mole Group Method: 1.09E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.487E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -8.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0616 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0292 (months ) Biowin4 (Primary Survey Model) : 3.6155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3245 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0570 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): 9.51E-006 Pa (7.13E-008 mm Hg) Log Koa (Koawin est ): 14.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 89.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.3341 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.9941 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.305 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.271 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.62E+005 Log Koc: 5.665 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec Kb Half-Life at pH 8: 1.939 years Kb Half-Life at pH 7: 19.386 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.971 (BCF = 9362) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.05E+007 hours (4.377E+005 days) Half-Life from Model Lake : 1.146E+008 hours (4.775E+006 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.00397 2.37 1000 Water 2.32 1.44e+003 1000 Soil 47.4 2.88e+003 1000 Sediment 50.2 1.3e+004 0 Persistence Time: 5.07e+003 hr
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