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3-Allyl-1-methyl-4-phenyl-4-piperidinyl propionate
CCC(=O)OC1(CCN(CC1CC=C)C)c2ccccc2
InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3
KGYFOSCXVAXULR-UHFFFAOYSA-N
CSID:30495, http://www.chemspider.com/Chemical-Structure.30495.html (accessed 00:54, Apr 25, 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) = 4.29 Log Kow (Exper. database match) = 2.97 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.29 (Adapted Stein & Brown method) Melting Pt (deg C): 118.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-006 (Modified Grain method) Subcooled liquid VP: 7.51E-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): 430.3 log Kow used: 2.97 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.446 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 : 1.68E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.743E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (exp database) Log Kaw used: -6.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5238 Biowin2 (Non-Linear Model) : 0.7027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2593 (weeks-months) Biowin4 (Primary Survey Model) : 3.2255 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4146 Biowin6 (MITI Non-Linear Model): 0.1677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3084 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): 0.01 Pa (7.51E-005 mm Hg) Log Koa (Koawin est ): 9.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0003 Octanol/air (Koa) model: 0.000333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0107 Mackay model : 0.0234 Octanol/air (Koa) model: 0.026 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.8574 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.020 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.102E+004 Log Koc: 4.323 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.071E-002 L/mol-sec Kb Half-Life at pH 8: 158.191 days Kb Half-Life at pH 7: 4.331 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.587 (BCF = 38.63) log Kow used: 2.97 (expkow database) Volatilization from Water: Henry LC: 1.68E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.908E+004 hours (2462 days) Half-Life from Model Lake : 6.447E+005 hours (2.686E+004 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.0518 1.87 1000 Water 17 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.363 8.1e+003 0 Persistence Time: 1.23e+003 hr
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