Try beta.chemspider
[(3-Fluorobenzyl)sulfanyl]acetic acid
c1cc(cc(c1)F)CSCC(=O)O
InChI=1S/C9H9FO2S/c10-8-3-1-2-7(4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
WRNKBSNOLIRPRZ-UHFFFAOYSA-N
CSID:10825976, http://www.chemspider.com/Chemical-Structure.10825976.html (accessed 21:52, Jul 5, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.02 (Adapted Stein & Brown method) Melting Pt (deg C): 100.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000118 (Modified Grain method) Subcooled liquid VP: 0.000635 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): 1808 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1895.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.719E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -7.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0851 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7144 (weeks-months) Biowin4 (Primary Survey Model) : 3.9579 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3416 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6598 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): 0.0847 Pa (0.000635 mm Hg) Log Koa (Koawin est ): 9.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E-005 Octanol/air (Koa) model: 0.00131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00128 Mackay model : 0.00283 Octanol/air (Koa) model: 0.0948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0381 E-12 cm3/molecule-sec Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144.3 Log Koc: 2.159 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 = 0.500 (BCF = 3.162) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 5.51E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.504E+006 hours (6.265E+004 days) Half-Life from Model Lake : 1.64E+007 hours (6.835E+005 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.00511 12.2 1000 Water 21.7 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.0923 8.1e+003 0 Persistence Time: 1.45e+003 hr
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