6-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-N-(3-methoxypropyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide
COCCCNC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N3CCC4(CC3)OCCO4
InChI=1S/C21H27N3O7S/c1-29-10-2-7-22-20(26)17-14-23-18-4-3-15(13-16(18)19(17)25)32(27,28)24-8-5-21(6-9-24)30-11-12-31-21/h3-4,13-14H,2,5-12H2,1H3,(H,22,26)(H,23,25)
IKKXSVXBKHHEFE-UHFFFAOYSA-N
CSID:2576018, http://www.chemspider.com/Chemical-Structure.2576018.html (accessed 20:10, Mar 28, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.50 (Adapted Stein & Brown method) Melting Pt (deg C): 291.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-015 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 15.31 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.721E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -22.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7169 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7207 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2162 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5890 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): 1.45E-010 Pa (1.09E-012 mm Hg) Log Koa (Koawin est ): 23.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+004 Octanol/air (Koa) model: 4.04E+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 = 75.1492 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.708 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.98 (estimated) Volatilization from Water: Henry LC: 1.42E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.896E+020 hours (3.707E+019 days) Half-Life from Model Lake : 9.705E+021 hours (4.044E+020 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.01e-011 3.34 1000 Water 47.4 4.32e+003 1000 Soil 52.5 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.69e+003 hr
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