Try beta.chemspider
N-(4-Ethoxyphenyl)-N-[(6-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzenesulfonamide
CCOc1ccc(cc1)N(Cc2cc3cc(ccc3[nH]c2=O)C)S(=O)(=O)c4ccccc4
InChI=1S/C25H24N2O4S/c1-3-31-22-12-10-21(11-13-22)27(32(29,30)23-7-5-4-6-8-23)17-20-16-19-15-18(2)9-14-24(19)26-25(20)28/h4-16H,3,17H2,1-2H3,(H,26,28)
JBBOYXYXYCJNGF-UHFFFAOYSA-N
CSID:1428139, http://www.chemspider.com/Chemical-Structure.1428139.html (accessed 02:04, May 22, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.67 (Adapted Stein & Brown method) Melting Pt (deg C): 283.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-015 (Modified Grain method) Subcooled liquid VP: 3.04E-012 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): 0.04246 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00049438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.741E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -12.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0588 Biowin2 (Non-Linear Model) : 0.9812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0428 (months ) Biowin4 (Primary Survey Model) : 3.4195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0549 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9536 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): 4.05E-010 Pa (3.04E-012 mm Hg) Log Koa (Koawin est ): 17.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4E+003 Octanol/air (Koa) model: 2.21E+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 = 106.2398 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.208 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 3.51E+005 Log Koc: 5.545 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 = 3.406 (BCF = 2550) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 5.82E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.131E+011 hours (8.877E+009 days) Half-Life from Model Lake : 2.324E+012 hours (9.684E+010 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.00727 1.1 1000 Water 5.44 1.44e+003 1000 Soil 61.2 2.88e+003 1000 Sediment 33.3 1.3e+004 0 Persistence Time: 3.35e+003 hr
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