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- 1 of 1 defined stereocentres
Methyl (2S)-2-(3-pyridinyl)-1-pyrrolidinecarboxylate
COC(=O)N1CCC[C@H]1c2cccnc2
InChI=1S/C11H14N2O2/c1-15-11(14)13-7-3-5-10(13)9-4-2-6-12-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
ZCJLANDAQSVFBI-JTQLQIEISA-N
CSID:166215, http://www.chemspider.com/Chemical-Structure.166215.html (accessed 22:06, Apr 28, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.10 (Adapted Stein & Brown method) Melting Pt (deg C): 87.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000491 (Modified Grain method) Subcooled liquid VP: 0.00194 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): 2.975e+004 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.479E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -9.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5743 Biowin2 (Non-Linear Model) : 0.3662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4825 (weeks-months) Biowin4 (Primary Survey Model) : 3.7251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1043 Biowin6 (MITI Non-Linear Model): 0.1195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6889 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): 0.259 Pa (0.00194 mm Hg) Log Koa (Koawin est ): 10.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E-005 Octanol/air (Koa) model: 0.0183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000419 Mackay model : 0.000927 Octanol/air (Koa) model: 0.594 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0074 E-12 cm3/molecule-sec Half-Life = 0.465 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1759 Log Koc: 3.245 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.372E-016 L/mol-sec Kb Half-Life at pH 8: 9.260E+013 years Kb Half-Life at pH 7: 9.260E+014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.594 (BCF = 3.929) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 1.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.356E+007 hours (2.232E+006 days) Half-Life from Model Lake : 5.843E+008 hours (2.434E+007 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.000169 11.2 1000 Water 29.3 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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