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1-[2-(2-Aminophenoxy)-2-oxoethyl]pyridinium
c1cc[n+](cc1)CC(=O)Oc2ccccc2N
InChI=1S/C13H13N2O2/c14-11-6-2-3-7-12(11)17-13(16)10-15-8-4-1-5-9-15/h1-9H,10,14H2/q+1
QRVKDYMOOAGDGJ-UHFFFAOYSA-N
CSID:2416796, http://www.chemspider.com/Chemical-Structure.2416796.html (accessed 00:53, May 1, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.97 (Adapted Stein & Brown method) Melting Pt (deg C): 124.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-006 (Modified Grain method) Subcooled liquid VP: 5.2E-005 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): 2946 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.417E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -8.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5788 Biowin2 (Non-Linear Model) : 0.8728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6978 (weeks-months) Biowin4 (Primary Survey Model) : 3.6376 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3395 Biowin6 (MITI Non-Linear Model): 0.2039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1028 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): 0.00693 Pa (5.2E-005 mm Hg) Log Koa (Koawin est ): 9.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000433 Octanol/air (Koa) model: 0.00199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0154 Mackay model : 0.0335 Octanol/air (Koa) model: 0.137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.7274 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 844 Log Koc: 2.926 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.189E+000 L/mol-sec Kb Half-Life at pH 8: 3.664 days Kb Half-Life at pH 7: 36.642 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.218 (BCF = 1.652) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 4.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.894E+007 hours (7.893E+005 days) Half-Life from Model Lake : 2.066E+008 hours (8.61E+006 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.000592 3.22 1000 Water 38.2 900 1000 Soil 61.7 1.8e+003 1000 Sediment 0.0847 8.1e+003 0 Persistence Time: 1.09e+003 hr
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