5-(Difluoromethyl)-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
c1c2c(cc3c1OCO3)n(cc(c2=O)C(=O)O)C(F)F
InChI=1S/C12H7F2NO5/c13-12(14)15-3-6(11(17)18)10(16)5-1-8-9(2-7(5)15)20-4-19-8/h1-3,12H,4H2,(H,17,18)
JYJKFMPCGBLLHN-UHFFFAOYSA-N
CSID:113231, http://www.chemspider.com/Chemical-Structure.113231.html (accessed 13:20, Sep 21, 2023)
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) = -0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.51 (Adapted Stein & Brown method) Melting Pt (deg C): 163.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-007 (Modified Grain method) Subcooled liquid VP: 1.07E-005 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): 1.636e+005 log Kow used: -0.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11737 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 : 9.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.120E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.75 (KowWin est) Log Kaw used: -13.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2711 Biowin2 (Non-Linear Model) : 0.0142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5917 (weeks-months) Biowin4 (Primary Survey Model) : 3.5804 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3039 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0734 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): 0.00143 Pa (1.07E-005 mm Hg) Log Koa (Koawin est ): 12.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0021 Octanol/air (Koa) model: 1.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0706 Mackay model : 0.144 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2544 E-12 cm3/molecule-sec Half-Life = 1.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.869 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): 0.107 (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: -0.75 (estimated) Volatilization from Water: Henry LC: 9.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.02E+012 hours (4.249E+010 days) Half-Life from Model Lake : 1.112E+013 hours (4.635E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.49e-008 23.6 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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