3-[2-(1,3-Benzoxazol-2-yl)ethyl]-5-(1-hydroxyethyl)-6-methyl-2(1H)-pyridinone
Cc1c(cc(c(=O)[nH]1)CCc2nc3ccccc3o2)C(C)O
InChI=1S/C17H18N2O3/c1-10-13(11(2)20)9-12(17(21)18-10)7-8-16-19-14-5-3-4-6-15(14)22-16/h3-6,9,11,20H,7-8H2,1-2H3,(H,18,21)
CBANRPSSSQZQJP-UHFFFAOYSA-N
CSID:117153, http://www.chemspider.com/Chemical-Structure.117153.html (accessed 00:28, Apr 20, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.20 (Adapted Stein & Brown method) Melting Pt (deg C): 214.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-012 (Modified Grain method) Subcooled liquid VP: 1.39E-010 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): 146.7 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6699.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.559E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -14.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0291 Biowin2 (Non-Linear Model) : 0.9592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5708 (weeks-months) Biowin4 (Primary Survey Model) : 3.6836 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0953 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4751 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): 1.85E-008 Pa (1.39E-010 mm Hg) Log Koa (Koawin est ): 17.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 162 Octanol/air (Koa) model: 3.77E+004 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 = 97.2446 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min 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 : 5942 Log Koc: 3.774 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 = 0.392 (BCF = 2.468) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 2.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.487E+013 hours (1.453E+012 days) Half-Life from Model Lake : 3.804E+014 hours (1.585E+013 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 2.31e-006 0.118 1000 Water 18.9 900 1000 Soil 81 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.55e+003 hr
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