- 3 of 3 defined stereocentres
(2R,4R,5R)-1-Allyl-2,5-dimethyl-4-piperidinyl benzoate
O=C(O[C@@H]1C[C@H](N(C\C=C)C[C@H]1C)C)c2ccccc2
InChI=1S/C17H23NO2/c1-4-10-18-12-13(2)16(11-14(18)3)20-17(19)15-8-6-5-7-9-15/h4-9,13-14,16H,1,10-12H2,2-3H3/t13-,14-,16-/m1/s1
GCJXHLAUPMDQPQ-IIAWOOMASA-N
CSID:5969473, http://www.chemspider.com/Chemical-Structure.5969473.html (accessed 09:54, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.44 (Adapted Stein & Brown method) Melting Pt (deg C): 109.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method) Subcooled liquid VP: 0.000122 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): 67.96 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.666 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 : 4.11E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.474E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -5.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7144 Biowin2 (Non-Linear Model) : 0.9417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5025 (weeks-months) Biowin4 (Primary Survey Model) : 3.3992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3444 Biowin6 (MITI Non-Linear Model): 0.0744 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8013 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): 0.0163 Pa (0.000122 mm Hg) Log Koa (Koawin est ): 9.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000184 Octanol/air (Koa) model: 0.00146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00662 Mackay model : 0.0145 Octanol/air (Koa) model: 0.105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.0180 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 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): 0.0106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.131E+004 Log Koc: 4.054 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.986E-003 L/mol-sec Kb Half-Life at pH 8: 5.511 years Kb Half-Life at pH 7: 55.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.382 (BCF = 241) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 4.11E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.356E+004 hours (981.5 days) Half-Life from Model Lake : 2.571E+005 hours (1.071E+004 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.0567 1.64 1000 Water 15.9 900 1000 Soil 80.3 1.8e+003 1000 Sediment 3.75 8.1e+003 0 Persistence Time: 1.19e+003 hr
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