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1-(2,3-Dihydro-1H-indol-1-yl)-2-[(4-fluorophenyl)sulfanyl]ethanone
c1ccc2c(c1)CCN2C(=O)CSc3ccc(cc3)F
InChI=1S/C16H14FNOS/c17-13-5-7-14(8-6-13)20-11-16(19)18-10-9-12-3-1-2-4-15(12)18/h1-8H,9-11H2
NGDWVIIDZVGABJ-UHFFFAOYSA-N
CSID:1643917, http://www.chemspider.com/Chemical-Structure.1643917.html (accessed 13:06, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.64 (Adapted Stein & Brown method) Melting Pt (deg C): 155.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-007 (Modified Grain method) Subcooled liquid VP: 5.42E-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): 21.1 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.480E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -8.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0656 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0282 (months ) Biowin4 (Primary Survey Model) : 3.5835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0805 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7110 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): 0.000723 Pa (5.42E-006 mm Hg) Log Koa (Koawin est ): 11.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00415 Octanol/air (Koa) model: 0.082 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.13 Mackay model : 0.249 Octanol/air (Koa) model: 0.868 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5840 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.490 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.226E+004 Log Koc: 4.088 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 = 1.859 (BCF = 72.27) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.487E+006 hours (2.703E+005 days) Half-Life from Model Lake : 7.076E+007 hours (2.949E+006 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.000882 8.98 1000 Water 9.61 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.526 1.3e+004 0 Persistence Time: 2.78e+003 hr
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