- 2 of 2 defined stereocentres
Methyl (3S,4S)-1-methyl-4-(2-naphthyl)-3-piperidinecarboxylate
CN1CC[C@@H]([C@@H](C1)C(=O)OC)C2=CC3=CC=CC=C3C=C2
InChI=1S/C18H21NO2/c1-19-10-9-16(17(12-19)18(20)21-2)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17H,9-10,12H2,1-2H3/t16-,17-/m1/s1
HGWWVVYOQKETON-IAGOWNOFSA-N
CSID:8859749, http://www.chemspider.com/Chemical-Structure.8859749.html (accessed 07:49, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.76 (Adapted Stein & Brown method) Melting Pt (deg C): 138.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45E-007 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 113.1 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.901 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 : 7.07E-010 atm-m3/mole Group Method: 2.56E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.115E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -7.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6362 Biowin2 (Non-Linear Model) : 0.8051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3835 (weeks-months) Biowin4 (Primary Survey Model) : 3.3113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2482 Biowin6 (MITI Non-Linear Model): 0.0890 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2960 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): 0.00176 Pa (1.32E-005 mm Hg) Log Koa (Koawin est ): 11.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0017 Octanol/air (Koa) model: 0.0406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.058 Mackay model : 0.12 Octanol/air (Koa) model: 0.765 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.3537 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.28E+004 Log Koc: 4.358 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.131 (BCF = 135.3) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 2.56E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.85E+007 hours (1.604E+006 days) Half-Life from Model Lake : 4.2E+008 hours (1.75E+007 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.000201 1.77 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.85e+003 hr
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