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1-[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]-4-(ethoxycarbonyl)piperidinium
O=C(OCC)C1CC[NH+](CC1)CC(=O)Nc2ccc3OCOc3c2
InChI=1S/C17H22N2O5/c1-2-22-17(21)12-5-7-19(8-6-12)10-16(20)18-13-3-4-14-15(9-13)24-11-23-14/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,18,20)/p+1
IOICWCMOXPQAPE-UHFFFAOYSA-O
CSID:6291804, http://www.chemspider.com/Chemical-Structure.6291804.html (accessed 18:59, May 3, 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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.66 (Adapted Stein & Brown method) Melting Pt (deg C): 205.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-010 (Modified Grain method) Subcooled liquid VP: 6.31E-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): 295.9 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.140E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -12.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0727 Biowin2 (Non-Linear Model) : 0.0171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2741 (weeks-months) Biowin4 (Primary Survey Model) : 3.4922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3347 Biowin6 (MITI Non-Linear Model): 0.0556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9581 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): 8.41E-006 Pa (6.31E-008 mm Hg) Log Koa (Koawin est ): 12.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.357 Octanol/air (Koa) model: 0.498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.928 Mackay model : 0.966 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.6459 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.795 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.61 Log Koc: 1.457 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.12 (estimated) Volatilization from Water: Henry LC: 1.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.733E+010 hours (2.806E+009 days) Half-Life from Model Lake : 7.346E+011 hours (3.061E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.42e-006 0.69 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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