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Ethyl 1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)CC(COc2cccc(c2)OC)O
InChI=1S/C18H27NO5/c1-3-23-18(21)14-7-9-19(10-8-14)12-15(20)13-24-17-6-4-5-16(11-17)22-2/h4-6,11,14-15,20H,3,7-10,12-13H2,1-2H3
NCJMNEXMDQQJTP-UHFFFAOYSA-N
CSID:2050761, http://www.chemspider.com/Chemical-Structure.2050761.html (accessed 14:17, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.45 (Adapted Stein & Brown method) Melting Pt (deg C): 162.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 1153 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4351.5 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 : 1.96E-015 atm-m3/mole Group Method: 8.88E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.236E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -13.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9784 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3827 (weeks-months) Biowin4 (Primary Survey Model) : 3.5856 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7414 Biowin6 (MITI Non-Linear Model): 0.6377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6475 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): 3.81E-006 Pa (2.86E-008 mm Hg) Log Koa (Koawin est ): 15.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.787 Octanol/air (Koa) model: 404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.6997 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.939 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 205.9 Log Koc: 2.314 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 = 0.285 (BCF = 1.929) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 8.88E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.211E+011 hours (5.046E+009 days) Half-Life from Model Lake : 1.321E+012 hours (5.505E+010 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 2.98e-006 0.798 1000 Water 21 900 1000 Soil 78.9 1.8e+003 1000 Sediment 0.094 8.1e+003 0 Persistence Time: 1.48e+003 hr
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