- Charge
1-[2-(4-Aminophenoxy)ethyl]pyridinium
c1cc[n+](cc1)CCOc2ccc(cc2)N
InChI=1S/C13H15N2O/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15/h1-9H,10-11,14H2/q+1
NJZSCEZBKZNCSG-UHFFFAOYSA-N
CSID:2835655, http://www.chemspider.com/Chemical-Structure.2835655.html (accessed 16:47, Mar 28, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.85 (Adapted Stein & Brown method) Melting Pt (deg C): 113.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-005 (Modified Grain method) Subcooled liquid VP: 0.000113 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): 513.9 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6366.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.378E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -7.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5432 Biowin2 (Non-Linear Model) : 0.5727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5304 (weeks-months) Biowin4 (Primary Survey Model) : 3.5059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2820 Biowin6 (MITI Non-Linear Model): 0.1608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0706 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): 0.0151 Pa (0.000113 mm Hg) Log Koa (Koawin est ): 10.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000199 Octanol/air (Koa) model: 0.00291 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00714 Mackay model : 0.0157 Octanol/air (Koa) model: 0.189 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.0612 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2365 Log Koc: 3.374 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 = 0.969 (BCF = 9.307) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 3.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.817E+006 hours (1.174E+005 days) Half-Life from Model Lake : 3.073E+007 hours (1.28E+006 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.00272 2.12 1000 Water 20.3 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.0977 8.1e+003 0 Persistence Time: 1.48e+003 hr
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