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1-(2-Ethoxy-2-oxoethyl)-4-(1,3,5-triazin-2-yl)pyridinium
CCOC(=O)C[n+]1ccc(cc1)c2ncncn2
InChI=1S/C12H13N4O2/c1-2-18-11(17)7-16-5-3-10(4-6-16)12-14-8-13-9-15-12/h3-6,8-9H,2,7H2,1H3/q+1
QJKKAGPLHVNNRB-UHFFFAOYSA-N
CSID:10508841, http://www.chemspider.com/Chemical-Structure.10508841.html (accessed 04:08, Jul 8, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.00 (Adapted Stein & Brown method) Melting Pt (deg C): 149.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-006 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 3850 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4464.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.299E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -9.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8145 Biowin2 (Non-Linear Model) : 0.1072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5515 (weeks-months) Biowin4 (Primary Survey Model) : 3.6653 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5916 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3295 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): 0.00377 Pa (2.83E-005 mm Hg) Log Koa (Koawin est ): 10.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000795 Octanol/air (Koa) model: 0.00655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0279 Mackay model : 0.0598 Octanol/air (Koa) model: 0.344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8546 E-12 cm3/molecule-sec Half-Life = 3.747 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 44.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1727 Log Koc: 3.237 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 8.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.121E+008 hours (4.67E+006 days) Half-Life from Model Lake : 1.223E+009 hours (5.095E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00011 89.9 1000 Water 41.2 900 1000 Soil 58.7 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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