9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid 4-oxide
CC1COc2c(c(cc3c2[N+]1(C=C(C3=O)C(=O)O)[O-])F)N4CCN(CC4)C
InChI=1S/C18H20FN3O5/c1-10-9-27-17-14(21-5-3-20(2)4-6-21)13(19)7-11-15(17)22(10,26)8-12(16(11)23)18(24)25/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
PJOQXZCMWWHFDP-UHFFFAOYSA-N
CSID:128921, http://www.chemspider.com/Chemical-Structure.128921.html (accessed 04:41, Apr 19, 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) = -5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 771.65 (Adapted Stein & Brown method) Melting Pt (deg C): 346.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-023 (Modified Grain method) Subcooled liquid VP: 4.33E-019 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): 1e+006 log Kow used: -5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.635E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.85 (KowWin est) Log Kaw used: -29.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1110 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1868 (months ) Biowin4 (Primary Survey Model) : 3.0794 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1504 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0805 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): 5.77E-017 Pa (4.33E-019 mm Hg) Log Koa (Koawin est ): 23.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.2E+010 Octanol/air (Koa) model: 7.01E+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 = 324.3014 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.747 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.374000 E-17 cm3/molecule-sec Half-Life = 0.834 Days (at 7E11 mol/cm3) Half-Life = 20.017 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 : 68.71 Log Koc: 1.837 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: -5.85 (estimated) Volatilization from Water: Henry LC: 1.21E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.412E+027 hours (3.922E+026 days) Half-Life from Model Lake : 1.027E+029 hours (4.278E+027 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 9e-012 0.761 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight