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Ethyl 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CCOC(=O)C1(CCN(CC1)C(=O)C2=C(OCCO2)C)CCCc3ccccc3
InChI=1S/C23H31NO5/c1-3-27-22(26)23(11-7-10-19-8-5-4-6-9-19)12-14-24(15-13-23)21(25)20-18(2)28-16-17-29-20/h4-6,8-9H,3,7,10-17H2,1-2H3
GUYCIPVCNWNXND-UHFFFAOYSA-N
CSID:17319783, http://www.chemspider.com/Chemical-Structure.17319783.html (accessed 00:55, May 21, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.17 (Adapted Stein & Brown method) Melting Pt (deg C): 213.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-010 (Modified Grain method) Subcooled liquid VP: 2.56E-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): 5.397 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 250.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.506E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -10.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2448 Biowin2 (Non-Linear Model) : 0.1064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1156 (months ) Biowin4 (Primary Survey Model) : 3.4663 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3114 Biowin6 (MITI Non-Linear Model): 0.0890 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5907 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): 3.41E-006 Pa (2.56E-008 mm Hg) Log Koa (Koawin est ): 13.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.879 Octanol/air (Koa) model: 13.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.9447 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.098 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 780.3 Log Koc: 2.892 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.775 (BCF = 59.51) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 7.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.588E+009 hours (6.615E+007 days) Half-Life from Model Lake : 1.732E+010 hours (7.216E+008 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.000178 0.423 1000 Water 9.97 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.415 1.3e+004 0 Persistence Time: 2.73e+003 hr
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