- Double-bond stereo
{(1Z)-5-Fluoro-2-methyl-1-[4-(methylsulfanyl)benzylidene]-1H-inden-3-yl}acetic acid
CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F)CC(=O)O
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
LFWHFZJPXXOYNR-MFOYZWKCSA-N
CSID:4509492, http://www.chemspider.com/Chemical-Structure.4509492.html (accessed 14:03, Sep 30, 2023)
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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.31 (Adapted Stein & Brown method) Melting Pt (deg C): 199.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-009 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 0.05543 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.098209 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 : 1.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.705E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -9.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1518 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4046 (weeks-months) Biowin4 (Primary Survey Model) : 3.7556 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0119 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1482 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): 1.93E-005 Pa (1.45E-007 mm Hg) Log Koa (Koawin est ): 15.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.155 Octanol/air (Koa) model: 839 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.925 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.3946 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.552 Min Ozone Reaction: OVERALL Ozone Rate Constant = 59136.480469 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.028 Min Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.591E+004 Log Koc: 4.982 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 = 1.750 (BCF = 56.23) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 1.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.483E+007 hours (2.285E+006 days) Half-Life from Model Lake : 5.982E+008 hours (2.492E+007 days) Removal In Wastewater Treatment: Total removal: 93.35 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.57 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 7.9e-006 0.000465 1000 Water 2.78 900 1000 Soil 31.1 1.8e+003 1000 Sediment 66.1 8.1e+003 0 Persistence Time: 2.81e+003 hr
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