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2-[(3-Chlorophenyl)(2-pyridinylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
c1ccnc(c1)NC(c2cccc(c2)Cl)c3c(c(=O)cc(o3)CO)O
InChI=1S/C18H15ClN2O4/c19-12-5-3-4-11(8-12)16(21-15-6-1-2-7-20-15)18-17(24)14(23)9-13(10-22)25-18/h1-9,16,22,24H,10H2,(H,20,21)
FKTCXJWZZOIZTK-UHFFFAOYSA-N
CSID:3321933, http://www.chemspider.com/Chemical-Structure.3321933.html (accessed 03:54, Jul 4, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.20 (Adapted Stein & Brown method) Melting Pt (deg C): 232.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-014 (Modified Grain method) Subcooled liquid VP: 2.69E-012 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): 277.4 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.131e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.689E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -16.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0171 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1394 (months ) Biowin4 (Primary Survey Model) : 3.2646 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0128 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3644 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): 3.59E-010 Pa (2.69E-012 mm Hg) Log Koa (Koawin est ): 18.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E+003 Octanol/air (Koa) model: 5.08E+005 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 = 101.8549 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.260 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 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 = -0.182 (BCF = 0.6581) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 3.91E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.836E+015 hours (1.182E+014 days) Half-Life from Model Lake : 3.094E+016 hours (1.289E+015 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 1.8e-006 1.07 1000 Water 34.2 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.5e+003 hr
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