Try beta.chemspider
7-(3,5-Dimethyl-1-piperidinyl)-1-ethyl-3-[(4-ethylphenyl)sulfonyl]-6-fluoro-4(1H)-quinolinone
CCc1ccc(cc1)S(=O)(=O)c2cn(c3cc(c(cc3c2=O)F)N4CC(CC(C4)C)C)CC
InChI=1S/C26H31FN2O3S/c1-5-19-7-9-20(10-8-19)33(31,32)25-16-28(6-2)23-13-24(22(27)12-21(23)26(25)30)29-14-17(3)11-18(4)15-29/h7-10,12-13,16-18H,5-6,11,14-15H2,1-4H3
GNVLSQFPOABLLI-UHFFFAOYSA-N
CSID:20356510, http://www.chemspider.com/Chemical-Structure.20356510.html (accessed 14:21, Jul 7, 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) = 6.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.21 (Adapted Stein & Brown method) Melting Pt (deg C): 250.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-013 (Modified Grain method) Subcooled liquid VP: 2.28E-010 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): 0.003553 log Kow used: 6.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.398E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.43 (KowWin est) Log Kaw used: -11.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6355 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1453 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5155 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5875 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0468 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): 3.04E-008 Pa (2.28E-010 mm Hg) Log Koa (Koawin est ): 17.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 98.7 Octanol/air (Koa) model: 7.62E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.1895 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.943 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.682E+005 Log Koc: 5.428 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 = 3.412 (BCF = 2581) log Kow used: 6.43 (estimated) Volatilization from Water: Henry LC: 2.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.991E+009 hours (2.496E+008 days) Half-Life from Model Lake : 6.536E+010 hours (2.723E+009 days) Removal In Wastewater Treatment: Total removal: 93.33 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.56 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 0.00104 0.992 1000 Water 0.898 4.32e+003 1000 Soil 53.1 8.64e+003 1000 Sediment 46 3.89e+004 0 Persistence Time: 1.29e+004 hr
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