Try beta.chemspider
5'-Fluorospiro[1,3-dithiolane-2,3'-indol]-2'(1'H)-one
c1cc2c(cc1F)C3(C(=O)N2)SCCS3
InChI=1S/C10H8FNOS2/c11-6-1-2-8-7(5-6)10(9(13)12-8)14-3-4-15-10/h1-2,5H,3-4H2,(H,12,13)
OUFKUJJPYFOWMZ-UHFFFAOYSA-N
CSID:1059956, http://www.chemspider.com/Chemical-Structure.1059956.html (accessed 15:59, May 11, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.66 (Adapted Stein & Brown method) Melting Pt (deg C): 166.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-007 (Modified Grain method) Subcooled liquid VP: 8.01E-006 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): 10.31 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 185.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.653E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -11.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1511 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9927 (months ) Biowin4 (Primary Survey Model) : 3.5651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2700 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5923 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): 0.00107 Pa (8.01E-006 mm Hg) Log Koa (Koawin est ): 15.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00281 Octanol/air (Koa) model: 445 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0921 Mackay model : 0.183 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8976 E-12 cm3/molecule-sec Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.451 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 750.5 Log Koc: 2.875 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 = 2.373 (BCF = 236.2) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.89E+009 hours (2.871E+008 days) Half-Life from Model Lake : 7.516E+010 hours (3.132E+009 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 6.95e-007 12.9 1000 Water 8.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
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