Try beta.chemspider
- 1 of 1 defined stereocentres
(9S)-9-[4-Fluoro-3-(trifluoromethyl)phenyl]-2,3,5,6,7,9-hexahydrothieno[3,2-b]quinolin-8(4H)-one 1,1-dioxide
FC(F)(F)c1c(F)ccc(c1)[C@H]/3C=2C(=O)CCCC=2N\C4=C\3S(=O)(=O)CC4
InChI=1S/C18H15F4NO3S/c19-11-5-4-9(8-10(11)18(20,21)22)15-16-12(2-1-3-14(16)24)23-13-6-7-27(25,26)17(13)15/h4-5,8,15,23H,1-3,6-7H2/t15-/m0/s1
KNVPODXBBUYXII-HNNXBMFYSA-N
CSID:9444615, http://www.chemspider.com/Chemical-Structure.9444615.html (accessed 06:50, Jun 14, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.03 (Adapted Stein & Brown method) Melting Pt (deg C): 200.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-009 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 635.3 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Sulfones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.347E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -9.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5586 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3194 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9602 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1479 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3462 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): 1.56E-005 Pa (1.17E-007 mm Hg) Log Koa (Koawin est ): 11.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.192 Octanol/air (Koa) model: 0.215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.874 Mackay model : 0.939 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2523 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.09E+004 Log Koc: 4.612 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 = 0.817 (BCF = 6.562) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 2.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.511E+008 hours (1.88E+007 days) Half-Life from Model Lake : 4.922E+009 hours (2.051E+008 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.000134 0.769 1000 Water 24.2 4.32e+003 1000 Soil 75.7 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 2.92e+003 hr
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