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1-Methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-oxo-6-(1-pyrrolidinylsulfonyl)-1,4-dihydro-3-quinolinecarboxamide
CN1C=C(C(=O)C2=C1C=CC(=C2)S(=O)(=O)N3CCCC3)C(=O)NCCN(C)CCC4=CC=CC=C4
InChI=1S/C26H32N4O4S/c1-28(16-12-20-8-4-3-5-9-20)17-13-27-26(32)23-19-29(2)24-11-10-21(18-22(24)25(23)31)35(33,34)30-14-6-7-15-30/h3-5,8-11,18-19H,6-7,12-17H2,1-2H3,(H,27,32)
GXKWPDLBBHQOCO-UHFFFAOYSA-N
CSID:7830332, http://www.chemspider.com/Chemical-Structure.7830332.html (accessed 04:37, Apr 25, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.06 (Adapted Stein & Brown method) Melting Pt (deg C): 304.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-016 (Modified Grain method) Subcooled liquid VP: 2E-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): 0.1691 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 177.01 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 : 2.48E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.758E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -19.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5003 Biowin2 (Non-Linear Model) : 0.0203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4626 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6748 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4464 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5752 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): 2.67E-011 Pa (2E-013 mm Hg) Log Koa (Koawin est ): 23.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+005 Octanol/air (Koa) model: 2.65E+010 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 = 130.3930 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.984 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 : 6.458E+004 Log Koc: 4.810 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 = 0.802 (BCF = 6.338) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 2.48E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.261E+018 hours (2.192E+017 days) Half-Life from Model Lake : 5.739E+019 hours (2.391E+018 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 5.3e-009 1.94 1000 Water 6.59 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 0.206 3.89e+004 0 Persistence Time: 6.61e+003 hr
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