Try beta.chemspider
3-[(4-Chlorophenyl)sulfonyl]-6-fluoro-4-[4-(4-fluorophenyl)-1-piperazinyl]quinoline
c1cc(ccc1N2CCN(CC2)c3c4cc(ccc4ncc3S(=O)(=O)c5ccc(cc5)Cl)F)F
InChI=1S/C25H20ClF2N3O2S/c26-17-1-8-21(9-2-17)34(32,33)24-16-29-23-10-5-19(28)15-22(23)25(24)31-13-11-30(12-14-31)20-6-3-18(27)4-7-20/h1-10,15-16H,11-14H2
PEVIIVXIDXFTGU-UHFFFAOYSA-N
CSID:4627755, http://www.chemspider.com/Chemical-Structure.4627755.html (accessed 01:42, Jul 8, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.76 (Adapted Stein & Brown method) Melting Pt (deg C): 263.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-013 (Modified Grain method) Subcooled liquid VP: 4.36E-011 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): 0.009785 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.194E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -13.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7034 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5642 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4120 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7265 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3411 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): 5.81E-009 Pa (4.36E-011 mm Hg) Log Koa (Koawin est ): 19.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 516 Octanol/air (Koa) model: 8.65E+006 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 = 110.3917 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.163 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.084E+007 Log Koc: 7.035 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 = 3.686 (BCF = 4855) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 3.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.762E+012 hours (1.567E+011 days) Half-Life from Model Lake : 4.104E+013 hours (1.71E+012 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 1.47e-005 2.33 1000 Water 1.62 4.32e+003 1000 Soil 66.2 8.64e+003 1000 Sediment 32.2 3.89e+004 0 Persistence Time: 1.19e+004 hr
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