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2-(6-Chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl 4-fluorobenzoate
c1cc(ccc1C(=O)OCCC2C(=O)Nc3cc(ccc3O2)Cl)F
InChI=1S/C17H13ClFNO4/c18-11-3-6-14-13(9-11)20-16(21)15(24-14)7-8-23-17(22)10-1-4-12(19)5-2-10/h1-6,9,15H,7-8H2,(H,20,21)
OSUINHYFZYDFOO-UHFFFAOYSA-N
CSID:2980280, http://www.chemspider.com/Chemical-Structure.2980280.html (accessed 19:30, Apr 26, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.11 (Adapted Stein & Brown method) Melting Pt (deg C): 206.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-010 (Modified Grain method) Subcooled liquid VP: 5.8E-008 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): 46.68 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1008.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.822E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -9.670 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3034 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9235 (months ) Biowin4 (Primary Survey Model) : 3.6806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3247 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3427 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): 7.73E-006 Pa (5.8E-008 mm Hg) Log Koa (Koawin est ): 12.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.388 Octanol/air (Koa) model: 0.355 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.3432 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.123 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.990830 E-17 cm3/molecule-sec Half-Life = 1.157 Days (at 7E11 mol/cm3) Half-Life = 27.759 Hrs Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1061 Log Koc: 3.026 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.283E-002 L/mol-sec Kb Half-Life at pH 8: 187.319 days Kb Half-Life at pH 7: 5.129 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.216 (BCF = 16.43) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 5.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.094E+008 hours (8.723E+006 days) Half-Life from Model Lake : 2.284E+009 hours (9.516E+007 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 0.000653 2.08 1000 Water 14.8 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 0.125 1.3e+004 0 Persistence Time: 2.34e+003 hr
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