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Ethyl 7-fluoro-2-methyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylate
CCOC(=O)c1cc2c(=O)c3cc(ccc3oc2nc1C)F
InChI=1S/C16H12FNO4/c1-3-21-16(20)10-7-12-14(19)11-6-9(17)4-5-13(11)22-15(12)18-8(10)2/h4-7H,3H2,1-2H3
FYLNZFVLINTLNR-UHFFFAOYSA-N
CSID:2591056, http://www.chemspider.com/Chemical-Structure.2591056.html (accessed 01:22, Jul 7, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.72 (Adapted Stein & Brown method) Melting Pt (deg C): 169.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-007 (Modified Grain method) Subcooled liquid VP: 5.1E-006 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): 25.58 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 536.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.542E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -8.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8171 Biowin2 (Non-Linear Model) : 0.9719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3040 (weeks-months) Biowin4 (Primary Survey Model) : 3.6097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5745 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6938 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): 0.00068 Pa (5.1E-006 mm Hg) Log Koa (Koawin est ): 11.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00441 Octanol/air (Koa) model: 0.0582 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.137 Mackay model : 0.261 Octanol/air (Koa) model: 0.823 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.4791 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.195 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.199000 E-17 cm3/molecule-sec Half-Life = 0.956 Days (at 7E11 mol/cm3) Half-Life = 22.939 Hrs Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 621.6 Log Koc: 2.794 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.871 (BCF = 7.427) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.311E+006 hours (3.046E+005 days) Half-Life from Model Lake : 7.976E+007 hours (3.323E+006 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.00126 3.68 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.38 8.1e+003 0 Persistence Time: 1.79e+003 hr
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