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1-(Methoxymethyl)-4-(4-nitrobenzyl)pyridinium
[O-][N+](=O)c1ccc(cc1)Cc2cc[n+](COC)cc2
InChI=1S/C14H15N2O3/c1-19-11-15-8-6-13(7-9-15)10-12-2-4-14(5-3-12)16(17)18/h2-9H,10-11H2,1H3/q+1
VSMOQJXXXNCLTB-UHFFFAOYSA-N
CSID:10577760, http://www.chemspider.com/Chemical-Structure.10577760.html (accessed 06:20, Jul 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.56 (Adapted Stein & Brown method) Melting Pt (deg C): 137.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-006 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 15.56 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 932.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.670E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -7.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0264 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3731 (weeks-months) Biowin4 (Primary Survey Model) : 3.2870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1855 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5740 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): 0.00387 Pa (2.9E-005 mm Hg) Log Koa (Koawin est ): 10.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000776 Octanol/air (Koa) model: 0.0157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0273 Mackay model : 0.0584 Octanol/air (Koa) model: 0.557 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9859 E-12 cm3/molecule-sec Half-Life = 1.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4090 Log Koc: 3.612 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 = 1.771 (BCF = 58.96) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 6.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.523E+006 hours (6.346E+004 days) Half-Life from Model Lake : 1.662E+007 hours (6.923E+005 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.00479 28.6 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.448 8.1e+003 0 Persistence Time: 1.8e+003 hr
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