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1-(2-{[(5-Methyl-1-benzofuran-2-yl)carbonyl]oxy}ethyl)piperidinium
O=C(OCC[NH+]1CCCCC1)c3oc2ccc(cc2c3)C
InChI=1S/C17H21NO3/c1-13-5-6-15-14(11-13)12-16(21-15)17(19)20-10-9-18-7-3-2-4-8-18/h5-6,11-12H,2-4,7-10H2,1H3/p+1
SOWOXBMYSHNMEC-UHFFFAOYSA-O
CSID:5320490, http://www.chemspider.com/Chemical-Structure.5320490.html (accessed 14:32, Apr 26, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.94 (Adapted Stein & Brown method) Melting Pt (deg C): 147.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.32E-007 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 96.31 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 153.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.266E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -6.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6343 Biowin2 (Non-Linear Model) : 0.7961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3747 (weeks-months) Biowin4 (Primary Survey Model) : 3.3056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3879 Biowin6 (MITI Non-Linear Model): 0.2085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3685 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 10.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 0.0127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 0.505 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.3013 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.378E+004 Log Koc: 4.376 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.173 (BCF = 149.1) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 2.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.923E+005 hours (1.635E+004 days) Half-Life from Model Lake : 4.28E+006 hours (1.783E+005 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.0162 2.1 1000 Water 12.4 900 1000 Soil 86 1.8e+003 1000 Sediment 1.55 8.1e+003 0 Persistence Time: 1.65e+003 hr
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