Try beta.chemspider
Ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-piperidinecarboxylate
CCOC(=O)C1CCCN(C1)CC(COc2cccc(c2)C)O
InChI=1S/C18H27NO4/c1-3-22-18(21)15-7-5-9-19(11-15)12-16(20)13-23-17-8-4-6-14(2)10-17/h4,6,8,10,15-16,20H,3,5,7,9,11-13H2,1-2H3
KLSDYSGLGFIDTD-UHFFFAOYSA-N
CSID:4279092, http://www.chemspider.com/Chemical-Structure.4279092.html (accessed 22:29, Apr 23, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.40 (Adapted Stein & Brown method) Melting Pt (deg C): 158.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-009 (Modified Grain method) Subcooled liquid VP: 6.52E-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): 574.1 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2627.7 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 : 3.66E-014 atm-m3/mole Group Method: 1.17E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.048E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -11.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9088 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4013 (weeks-months) Biowin4 (Primary Survey Model) : 3.4630 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6349 Biowin6 (MITI Non-Linear Model): 0.4981 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1177 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): 8.69E-006 Pa (6.52E-008 mm Hg) Log Koa (Koawin est ): 14.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.345 Octanol/air (Koa) model: 63.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.1445 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 468.6 Log Koc: 2.671 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 = 0.645 (BCF = 4.411) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.17E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.971E+010 hours (3.738E+009 days) Half-Life from Model Lake : 9.787E+011 hours (4.078E+010 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 1.56e-006 1.45 1000 Water 15.2 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 1.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight