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1-Methyl-4-oxo-6-(1-piperidinylsulfonyl)-1,4-dihydro-3-quinolinecarboxylate
Cn1cc(c(=O)c2c1ccc(c2)S(=O)(=O)N3CCCCC3)C(=O)[O-]
InChI=1S/C16H18N2O5S/c1-17-10-13(16(20)21)15(19)12-9-11(5-6-14(12)17)24(22,23)18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3,(H,20,21)/p-1
HMAKRJSVPZSJLR-UHFFFAOYSA-M
CSID:2583515, http://www.chemspider.com/Chemical-Structure.2583515.html (accessed 05:58, Jun 1, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.88 (Adapted Stein & Brown method) Melting Pt (deg C): 227.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-011 (Modified Grain method) Subcooled liquid VP: 4.5E-009 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): 51.34 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1152.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.748E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -14.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4550 Biowin2 (Non-Linear Model) : 0.0180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5122 (weeks-months) Biowin4 (Primary Survey Model) : 3.4176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0137 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4833 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): 6E-007 Pa (4.5E-009 mm Hg) Log Koa (Koawin est ): 16.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5 Octanol/air (Koa) model: 2.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1991 E-12 cm3/molecule-sec Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.546 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.47 Log Koc: 1.469 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: 1.67 (estimated) Volatilization from Water: Henry LC: 1.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+013 hours (4.391E+011 days) Half-Life from Model Lake : 1.15E+014 hours (4.79E+012 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 3.34e-007 6.79 1000 Water 29.5 900 1000 Soil 70.4 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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