2,3,4,5-Tetrahydro-2-pyridinecarboxylic acid
C1CC=NC(C1)C(=O)O
InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)
CSDPVAKVEWETFG-UHFFFAOYSA-N
CSID:144715, http://www.chemspider.com/Chemical-Structure.144715.html (accessed 03:24, Apr 19, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.89 (Adapted Stein & Brown method) Melting Pt (deg C): 54.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0149 (Modified Grain method) Subcooled liquid VP: 0.0282 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): 7733 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30531 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 : 7.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.223E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -4.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7597 Biowin2 (Non-Linear Model) : 0.8637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2828 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0499 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5991 Biowin6 (MITI Non-Linear Model): 0.6084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7417 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.76 Pa (0.0282 mm Hg) Log Koa (Koawin est ): 6.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E-007 Octanol/air (Koa) model: 4.34E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.88E-005 Mackay model : 6.38E-005 Octanol/air (Koa) model: 3.47E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9350 E-12 cm3/molecule-sec Half-Life = 1.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.49 Log Koc: 1.161 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: 1.73 (estimated) Volatilization from Water: Henry LC: 7.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 889.7 hours (37.07 days) Half-Life from Model Lake : 9800 hours (408.3 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.23 28.7 1000 Water 32.6 208 1000 Soil 64.1 416 1000 Sediment 0.0828 1.87e+003 0 Persistence Time: 279 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight