Try beta.chemspider
5-Fluoro-1-benzothiophene-2-carboxylic acid
c1cc2c(cc1F)cc(s2)C(=O)O
InChI=1S/C9H5FO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
PLVPMOSTGNZKQQ-UHFFFAOYSA-N
CSID:788664, http://www.chemspider.com/Chemical-Structure.788664.html (accessed 01:23, Apr 30, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.80 (Adapted Stein & Brown method) Melting Pt (deg C): 125.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-005 (Modified Grain method) Subcooled liquid VP: 0.000195 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): 109.1 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.046 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 : 6.71E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.567E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -6.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0210 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4465 (weeks-months) Biowin4 (Primary Survey Model) : 3.5859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5557 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7199 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): 0.026 Pa (0.000195 mm Hg) Log Koa (Koawin est ): 9.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000115 Octanol/air (Koa) model: 0.00105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00415 Mackay model : 0.00915 Octanol/air (Koa) model: 0.0776 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7199 E-12 cm3/molecule-sec Half-Life = 1.592 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.100 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 141.3 Log Koc: 2.150 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: 3.07 (estimated) Volatilization from Water: Henry LC: 6.71E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+005 hours (5093 days) Half-Life from Model Lake : 1.333E+006 hours (5.556E+004 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.0487 38.2 1000 Water 12.9 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.343 8.1e+003 0 Persistence Time: 1.74e+003 hr
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