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1-(Cyclopropylmethyl)-4-[2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-(3-ethoxy-3-oxopropyl)pyridinium
O=C(OCC)COc3c(OC)cccc3c1cc[n+](cc1CCC(=O)OCC)CC2CC2
InChI=1S/C25H32NO6/c1-4-30-23(27)12-11-19-16-26(15-18-9-10-18)14-13-20(19)21-7-6-8-22(29-3)25(21)32-17-24(28)31-5-2/h6-8,13-14,16,18H,4-5,9-12,15,17H2,1-3H3/q+1
UQYIBZYOXAUIKT-UHFFFAOYSA-N
CSID:8522112, http://www.chemspider.com/Chemical-Structure.8522112.html (accessed 13:10, May 30, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.20 (Adapted Stein & Brown method) Melting Pt (deg C): 200.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-010 (Modified Grain method) Subcooled liquid VP: 1.27E-008 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): 0.0664 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.543E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -9.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2037 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3106 (weeks-months) Biowin4 (Primary Survey Model) : 3.7529 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7673 Biowin6 (MITI Non-Linear Model): 0.6067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5321 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): 1.69E-006 Pa (1.27E-008 mm Hg) Log Koa (Koawin est ): 14.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77 Octanol/air (Koa) model: 196 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7994 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.071 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.712E+004 Log Koc: 4.987 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.286E+000 L/mol-sec Kb Half-Life at pH 8: 1.872 days Kb Half-Life at pH 7: 18.718 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.266 (BCF = 1843) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 4.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.851E+008 hours (1.188E+007 days) Half-Life from Model Lake : 3.11E+009 hours (1.296E+008 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0023 6.14 1000 Water 7.41 900 1000 Soil 69.2 1.8e+003 1000 Sediment 23.4 8.1e+003 0 Persistence Time: 2.35e+003 hr
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