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2-(Allylsulfanyl)-6-amino-3-cyano-5-(ethoxycarbonyl)pyridinium
CCOC(=O)c1cc(c([nH+]c1N)SCC=C)C#N
InChI=1S/C12H13N3O2S/c1-3-5-18-11-8(7-13)6-9(10(14)15-11)12(16)17-4-2/h3,6H,1,4-5H2,2H3,(H2,14,15)/p+1
KJZPHPVLONFGJE-UHFFFAOYSA-O
CSID:1724529, http://www.chemspider.com/Chemical-Structure.1724529.html (accessed 18:58, Jun 27, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.48 (Adapted Stein & Brown method) Melting Pt (deg C): 162.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-007 (Modified Grain method) Subcooled liquid VP: 4.89E-006 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): 2.758 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1527.2 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 : 3.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.374E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -10.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7150 Biowin2 (Non-Linear Model) : 0.9884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3260 (weeks-months) Biowin4 (Primary Survey Model) : 3.5045 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2790 Biowin6 (MITI Non-Linear Model): 0.0475 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0276 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): 0.000652 Pa (4.89E-006 mm Hg) Log Koa (Koawin est ): 15.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0046 Octanol/air (Koa) model: 317 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.143 Mackay model : 0.269 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2579 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.640 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 254.7 Log Koc: 2.406 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.540 (BCF = 347.1) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 3.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.095E+009 hours (1.289E+008 days) Half-Life from Model Lake : 3.376E+010 hours (1.407E+009 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 2.63e-006 5.53 1000 Water 10.6 900 1000 Soil 85.3 1.8e+003 1000 Sediment 4.09 8.1e+003 0 Persistence Time: 1.92e+003 hr
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