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1-{2-[4-(Ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl}-5-ethyl-2-methylpyridinium
O=C(OCC)c2c(C(=O)C[n+]1cc(ccc1C)CC)c(nc2C)C
InChI=1S/C19H24N2O3/c1-6-15-9-8-12(3)21(10-15)11-16(22)17-13(4)20-14(5)18(17)19(23)24-7-2/h8-10H,6-7,11H2,1-5H3/p+1
YEDRXHYVLDOINH-UHFFFAOYSA-O
CSID:7153387, http://www.chemspider.com/Chemical-Structure.7153387.html (accessed 13:06, May 15, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.76 (Adapted Stein & Brown method) Melting Pt (deg C): 190.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-009 (Modified Grain method) Subcooled liquid VP: 4.44E-007 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): 2.671 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 285.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.344E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -10.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9904 Biowin2 (Non-Linear Model) : 0.9862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2895 (weeks-months) Biowin4 (Primary Survey Model) : 3.3051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3866 Biowin6 (MITI Non-Linear Model): 0.1612 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0145 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): 5.92E-005 Pa (4.44E-007 mm Hg) Log Koa (Koawin est ): 14.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0507 Octanol/air (Koa) model: 130 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.647 Mackay model : 0.802 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.8715 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.317E+004 Log Koc: 4.120 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 = 1.606 (BCF = 40.33) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 5.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.871E+009 hours (7.795E+007 days) Half-Life from Model Lake : 2.041E+010 hours (8.504E+008 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 1.44e-005 1.26 1000 Water 10.8 900 1000 Soil 86 1.8e+003 1000 Sediment 3.15 8.1e+003 0 Persistence Time: 1.9e+003 hr
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