- 1 of 1 defined stereocentres
3-[(2S)-2-Piperidinyl]pyridine
c1cc(cnc1)[C@@H]2CCCCN2
InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1
MTXSIJUGVMTTMU-JTQLQIEISA-N
CSID:178119, http://www.chemspider.com/Chemical-Structure.178119.html (accessed 04:05, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.28 Log Kow (Exper. database match) = 0.97 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.51 (Adapted Stein & Brown method) Melting Pt (deg C): 69.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00664 (Mean VP of Antoine & Grain methods) MP (exp database): 9 deg C BP (exp database): 276 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: 0.97 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C) Exper. Ref: SHIU,WY ET AL (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: SHIU,WY ET AL (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.417E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (exp database) Log Kaw used: -7.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6696 Biowin2 (Non-Linear Model) : 0.5441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6509 (weeks-months) Biowin4 (Primary Survey Model) : 3.6382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3313 Biowin6 (MITI Non-Linear Model): 0.2291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8258 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): 0.921 Pa (0.00691 mm Hg) Log Koa (Koawin est ): 8.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E-006 Octanol/air (Koa) model: 3.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000118 Mackay model : 0.00026 Octanol/air (Koa) model: 0.00247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.9926 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.271 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000189 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3528 Log Koc: 3.547 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.97 (expkow database) Volatilization from Water: Henry LC: 1.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.12E+005 hours (1.717E+004 days) Half-Life from Model Lake : 4.495E+006 hours (1.873E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.021 2.54 1000 Water 41.8 900 1000 Soil 58.1 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 978 hr
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