Try beta.chemspider
6-(Dimethylsulfamoyl)-1-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-oxo-1,4-dihydro-3-quinolinecarboxamide
CCn1cc(c(=O)c2c1ccc(c2)S(=O)(=O)N(C)C)C(=O)NCCN(C)CCc3ccccc3
InChI=1S/C25H32N4O4S/c1-5-29-18-22(24(30)21-17-20(11-12-23(21)29)34(32,33)27(2)3)25(31)26-14-16-28(4)15-13-19-9-7-6-8-10-19/h6-12,17-18H,5,13-16H2,1-4H3,(H,26,31)
OUMISMNMRVPHEV-UHFFFAOYSA-N
CSID:2493105, http://www.chemspider.com/Chemical-Structure.2493105.html (accessed 23:53, Apr 26, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.71 (Adapted Stein & Brown method) Melting Pt (deg C): 294.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-016 (Modified Grain method) Subcooled liquid VP: 7.44E-013 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): 0.425 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 240.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.110E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -19.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5061 Biowin2 (Non-Linear Model) : 0.0240 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4891 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6921 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4394 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2283 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): 9.92E-011 Pa (7.44E-013 mm Hg) Log Koa (Koawin est ): 22.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E+004 Octanol/air (Koa) model: 6.47E+009 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 = 125.0271 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs 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 : 3.009E+004 Log Koc: 4.478 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 = 0.510 (BCF = 3.239) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 4.24E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.04E+018 hours (1.267E+017 days) Half-Life from Model Lake : 3.316E+019 hours (1.382E+018 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 2.85e-009 2.03 1000 Water 9.98 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 0.126 3.89e+004 0 Persistence Time: 5.32e+003 hr
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