Try beta.chemspider
(4-Methoxyphenyl){6-methyl-4-[(4-methylphenyl)sulfonyl]-3-quinolinyl}methanone
Cc1ccc(cc1)S(=O)(=O)c2c3cc(ccc3ncc2C(=O)c4ccc(cc4)OC)C
InChI=1S/C25H21NO4S/c1-16-4-11-20(12-5-16)31(28,29)25-21-14-17(2)6-13-23(21)26-15-22(25)24(27)18-7-9-19(30-3)10-8-18/h4-15H,1-3H3
KQJVDGOHZHFIKS-UHFFFAOYSA-N
CSID:1601784, http://www.chemspider.com/Chemical-Structure.1601784.html (accessed 05:22, Jul 6, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.46 (Adapted Stein & Brown method) Melting Pt (deg C): 256.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-013 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.0883 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1106 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.955E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -13.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7902 Biowin2 (Non-Linear Model) : 0.4578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0153 (months ) Biowin4 (Primary Survey Model) : 3.1430 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0767 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3461 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): 1.37E-008 Pa (1.03E-010 mm Hg) Log Koa (Koawin est ): 18.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 218 Octanol/air (Koa) model: 8.93E+005 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 = 24.5429 E-12 cm3/molecule-sec Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.230 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 : 4.084E+005 Log Koc: 5.611 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 = 2.376 (BCF = 237.9) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 8.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.471E+012 hours (6.128E+010 days) Half-Life from Model Lake : 1.604E+013 hours (6.685E+011 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 4.72e-005 10.5 1000 Water 5.8 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 21.5 1.3e+004 0 Persistence Time: 3.61e+003 hr
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