Ethyl 1-[2-(4-benzylphenoxy)ethyl]-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)CCOC2=CC=C(C=C2)CC3=CC=CC=C3
InChI=1S/C23H29NO3/c1-2-26-23(25)21-12-14-24(15-13-21)16-17-27-22-10-8-20(9-11-22)18-19-6-4-3-5-7-19/h3-11,21H,2,12-18H2,1H3
NBVALOWOMUMEJI-UHFFFAOYSA-N
CSID:8082904, http://www.chemspider.com/Chemical-Structure.8082904.html (accessed 23:13, Apr 19, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.24 (Adapted Stein & Brown method) Melting Pt (deg C): 178.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-009 (Modified Grain method) Subcooled liquid VP: 3.64E-007 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): 2.126 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38785 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 : 6.09E-011 atm-m3/mole Group Method: 7.22E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.086E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -8.604 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8562 Biowin2 (Non-Linear Model) : 0.9862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1615 (months ) Biowin4 (Primary Survey Model) : 3.2720 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3313 Biowin6 (MITI Non-Linear Model): 0.1118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0936 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): 4.85E-005 Pa (3.64E-007 mm Hg) Log Koa (Koawin est ): 13.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0618 Octanol/air (Koa) model: 12.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.691 Mackay model : 0.832 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.1530 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.185E+005 Log Koc: 5.340 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 = 3.237 (BCF = 1725) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 7.22E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.555E+008 hours (6.477E+006 days) Half-Life from Model Lake : 1.696E+009 hours (7.066E+007 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 0.000107 1.58 1000 Water 5.72 1.44e+003 1000 Soil 72.1 2.88e+003 1000 Sediment 22.2 1.3e+004 0 Persistence Time: 3.64e+003 hr
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