Ethyl 1-[2-hydroxy-3-(2-naphthyloxy)propyl]-3-piperidinecarboxylate
CCOC(=O)C1CCCN(C1)CC(COc2ccc3ccccc3c2)O
InChI=1S/C21H27NO4/c1-2-25-21(24)18-8-5-11-22(13-18)14-19(23)15-26-20-10-9-16-6-3-4-7-17(16)12-20/h3-4,6-7,9-10,12,18-19,23H,2,5,8,11,13-15H2,1H3
CUXRNHVITUJGQR-UHFFFAOYSA-N
CSID:2258316, http://www.chemspider.com/Chemical-Structure.2258316.html (accessed 20:15, Mar 28, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.70 (Adapted Stein & Brown method) Melting Pt (deg C): 193.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-011 (Modified Grain method) Subcooled liquid VP: 1.1E-009 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): 101.4 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.56 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 : 3.24E-015 atm-m3/mole Group Method: 7.56E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.581E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -12.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8369 Biowin2 (Non-Linear Model) : 0.9591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3965 (weeks-months) Biowin4 (Primary Survey Model) : 3.4795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5109 Biowin6 (MITI Non-Linear Model): 0.2700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0322 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): 1.47E-007 Pa (1.1E-009 mm Hg) Log Koa (Koawin est ): 16.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.5 Octanol/air (Koa) model: 3.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 320.8701 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.001 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3213 Log Koc: 3.507 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.639E-003 L/mol-sec Kb Half-Life at pH 8: 13.400 years Kb Half-Life at pH 7: 133.996 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.129 (BCF = 13.45) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 7.56E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.464E+012 hours (6.101E+010 days) Half-Life from Model Lake : 1.597E+013 hours (6.655E+011 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 5.94e-006 0.8 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.457 8.1e+003 0 Persistence Time: 1.81e+003 hr
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