Try beta.chemspider
3-Fluoro-4-methoxybenzyl (2-naphthylsulfanyl)acetate
Fc1c(OC)ccc(c1)COC(=O)CSc3ccc2c(cccc2)c3
InChI=1S/C20H17FO3S/c1-23-19-9-6-14(10-18(19)21)12-24-20(22)13-25-17-8-7-15-4-2-3-5-16(15)11-17/h2-11H,12-13H2,1H3
QPKRGKRLBRROBH-UHFFFAOYSA-N
CSID:6105412, http://www.chemspider.com/Chemical-Structure.6105412.html (accessed 10:36, Apr 23, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.77 (Adapted Stein & Brown method) Melting Pt (deg C): 175.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.2E-009 (Modified Grain method) Subcooled liquid VP: 3.34E-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): 0.1688 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.556E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -8.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0740 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0867 (months ) Biowin4 (Primary Survey Model) : 3.6531 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2845 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1707 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): 4.45E-005 Pa (3.34E-007 mm Hg) Log Koa (Koawin est ): 13.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0674 Octanol/air (Koa) model: 5.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.709 Mackay model : 0.843 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.6814 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.358E+005 Log Koc: 5.133 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.315E+000 L/mol-sec Kb Half-Life at pH 8: 1.509 days Kb Half-Life at pH 7: 15.093 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.381 (BCF = 2402) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 2.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.445E+006 hours (2.269E+005 days) Half-Life from Model Lake : 5.94E+007 hours (2.475E+006 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00267 1.68 1000 Water 5.07 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 29.2 1.3e+004 0 Persistence Time: 3.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight