1-[1-(6-Methyl-2-pyridinyl)ethyl]proline
O=C(O)C2N(C(c1nc(ccc1)C)C)CCC2 CopyCopied
InChI=1S/C13H18N2O2/c1-9-5-3-6-11(14-9)10(2)15-8-4-7-12(15)13(16)17/h3,5-6,10,12H,4,7-8H2,1-2H3,(H,16,17) CopyCopied
JKIKNXPXISITDR-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.92 (Adapted Stein & Brown method) Melting Pt (deg C): 298.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.53E-010 (Modified Grain method) Subcooled liquid VP: 7.36E-007 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): 2.392e+004 log Kow used: -0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.416E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.81 (KowWin est) Log Kaw used: -10.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4035 Biowin2 (Non-Linear Model) : 0.0493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5022 (weeks-months) Biowin4 (Primary Survey Model) : 3.5200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2063 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4361 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): 9.81E-005 Pa (7.36E-007 mm Hg) Log Koa (Koawin est ): 9.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0306 Octanol/air (Koa) model: 0.00143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.525 Mackay model : 0.71 Octanol/air (Koa) model: 0.102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.4554 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 634.5 Log Koc: 2.802 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: -0.81 (estimated) Volatilization from Water: Henry LC: 6.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.375E+009 hours (5.727E+007 days) Half-Life from Model Lake : 1.499E+010 hours (6.248E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.39e-005 2.41 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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