Try beta.chemspider
8-({4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}sulfonyl)quinoline
c1cc2cccnc2c(c1)S(=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChI=1S/C20H18F3N3O2S/c21-20(22,23)16-6-2-7-17(14-16)25-10-12-26(13-11-25)29(27,28)18-8-1-4-15-5-3-9-24-19(15)18/h1-9,14H,10-13H2
VINFVZXDLFXMAO-UHFFFAOYSA-N
CSID:1231156, http://www.chemspider.com/Chemical-Structure.1231156.html (accessed 05:58, Jul 15, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.67 (Adapted Stein & Brown method) Melting Pt (deg C): 219.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-011 (Modified Grain method) Subcooled liquid VP: 1.17E-008 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): 1.101 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.921E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -10.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1788 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5001 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6773 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4133 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6731 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-006 Pa (1.17E-008 mm Hg) Log Koa (Koawin est ): 14.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92 Octanol/air (Koa) model: 29.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.3940 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.87E+005 Log Koc: 5.769 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 = 2.285 (BCF = 192.8) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.805E+008 hours (3.252E+007 days) Half-Life from Model Lake : 8.514E+009 hours (3.548E+008 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.000288 3.81 1000 Water 4.2 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.31 3.89e+004 0 Persistence Time: 7.96e+003 hr
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