Try beta.chemspider
4-(4-Ethylbenzyl)-1,2,5-trimethyl-4-piperidinyl propionate
CCc1ccc(cc1)CC2(CC(N(CC2C)C)C)OC(=O)CC
InChI=1S/C20H31NO2/c1-6-17-8-10-18(11-9-17)13-20(23-19(22)7-2)12-16(4)21(5)14-15(20)3/h8-11,15-16H,6-7,12-14H2,1-5H3
KOYICGYXDCTHSW-UHFFFAOYSA-N
CSID:504364, http://www.chemspider.com/Chemical-Structure.504364.html (accessed 04:40, May 6, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.00 (Adapted Stein & Brown method) Melting Pt (deg C): 136.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-006 (Modified Grain method) Subcooled liquid VP: 2.4E-005 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): 2.45 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2602 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 : 3.29E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.120E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -5.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4907 Biowin2 (Non-Linear Model) : 0.4472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0212 (months ) Biowin4 (Primary Survey Model) : 3.0402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1315 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5594 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): 0.0032 Pa (2.4E-005 mm Hg) Log Koa (Koawin est ): 11.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000937 Octanol/air (Koa) model: 0.0448 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0328 Mackay model : 0.0698 Octanol/air (Koa) model: 0.782 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.4329 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.132 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.446E+004 Log Koc: 4.736 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.288E-003 L/mol-sec Kb Half-Life at pH 8: 9.600 years Kb Half-Life at pH 7: 96.005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.452 (BCF = 2833) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 3.29E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.171E+004 hours (1321 days) Half-Life from Model Lake : 3.461E+005 hours (1.442E+004 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.0286 2.26 1000 Water 5.74 1.44e+003 1000 Soil 54.5 2.88e+003 1000 Sediment 39.7 1.3e+004 0 Persistence Time: 2.98e+003 hr
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