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N-(5-Fluoro-9-oxo-9H-xanthen-3-yl)-3-phenylpropanamide
c1ccc(cc1)CCC(=O)Nc2ccc3c(c2)oc4c(c3=O)cccc4F
InChI=1S/C22H16FNO3/c23-18-8-4-7-17-21(26)16-11-10-15(13-19(16)27-22(17)18)24-20(25)12-9-14-5-2-1-3-6-14/h1-8,10-11,13H,9,12H2,(H,24,25)
WBWDNVVQAKIWIU-UHFFFAOYSA-N
CSID:4156527, http://www.chemspider.com/Chemical-Structure.4156527.html (accessed 07:55, Jul 22, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.90 (Adapted Stein & Brown method) Melting Pt (deg C): 234.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-011 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 1.132 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.369E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -11.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1072 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2129 (months ) Biowin4 (Primary Survey Model) : 3.5231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1721 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8073 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): 2.48E-007 Pa (1.86E-009 mm Hg) Log Koa (Koawin est ): 15.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.1 Octanol/air (Koa) model: 793 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.0632 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.675 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.795000 E-17 cm3/molecule-sec Half-Life = 0.638 Days (at 7E11 mol/cm3) Half-Life = 15.323 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7950 Log Koc: 3.900 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 = 1.768 (BCF = 58.66) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 1.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.371E+009 hours (3.071E+008 days) Half-Life from Model Lake : 8.041E+010 hours (3.35E+009 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.0005 1.24 1000 Water 8.13 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 5.02 1.3e+004 0 Persistence Time: 2.98e+003 hr
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