- 1 of 1 defined stereocentres
3-Ethynyl-5-[(2S)-1-methyl-2-pyrrolidinyl]pyridine
CN1CCC[C@H]1c2cc(cnc2)C#C
InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/t12-/m0/s1
NUPUDYKEEJNZRG-LBPRGKRZSA-N
CSID:2300234, http://www.chemspider.com/Chemical-Structure.2300234.html (accessed 08:20, Apr 18, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.44 (Adapted Stein & Brown method) Melting Pt (deg C): 88.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000985 (Modified Grain method) Subcooled liquid VP: 0.004 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): 4.344e+004 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81947 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.59E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.557E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -7.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2990 Biowin2 (Non-Linear Model) : 0.0294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3186 (weeks-months) Biowin4 (Primary Survey Model) : 3.2723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1142 Biowin6 (MITI Non-Linear Model): 0.0574 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2905 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): 0.533 Pa (0.004 mm Hg) Log Koa (Koawin est ): 8.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63E-006 Octanol/air (Koa) model: 0.000166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000203 Mackay model : 0.00045 Octanol/air (Koa) model: 0.0131 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.5457 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.316 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7435 Log Koc: 3.871 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 = 0.274 (BCF = 1.879) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 6.59E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.213E+006 hours (5.052E+004 days) Half-Life from Model Lake : 1.323E+007 hours (5.511E+005 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00776 2.62 1000 Water 37.5 900 1000 Soil 62.5 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.08e+003 hr
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