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- 1 of 1 defined stereocentres
5-[(2S)-1-Methyl-2-pyrrolidinyl]-2(1H)-pyridinone
CN1CCC[C@H]1c2ccc(nc2)O
InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1
ATRCOGLZUCICIV-VIFPVBQESA-N
CSID:388502, http://www.chemspider.com/Chemical-Structure.388502.html (accessed 04:25, Apr 26, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.81 (Adapted Stein & Brown method) Melting Pt (deg C): 127.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-005 (Modified Grain method) Subcooled liquid VP: 0.000126 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): 1545 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.806E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -9.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6676 Biowin2 (Non-Linear Model) : 0.7203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4963 (weeks-months) Biowin4 (Primary Survey Model) : 3.5080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3143 Biowin6 (MITI Non-Linear Model): 0.1314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4274 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): 0.0168 Pa (0.000126 mm Hg) Log Koa (Koawin est ): 9.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000179 Octanol/air (Koa) model: 0.00171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00641 Mackay model : 0.0141 Octanol/air (Koa) model: 0.12 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.5139 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.947 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 446.5 Log Koc: 2.650 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: 0.29 (estimated) Volatilization from Water: Henry LC: 6.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.141E+008 hours (4.755E+006 days) Half-Life from Model Lake : 1.245E+009 hours (5.187E+007 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 9.5e-005 1.39 1000 Water 45.2 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 989 hr
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