(1-Benzyl-3-ethyl-6-oxo-1,2,3,6-tetrahydro-4-pyridinyl)acetic acid
CCC1CN(C(=O)C=C1CC(=O)O)Cc2ccccc2
InChI=1S/C16H19NO3/c1-2-13-11-17(10-12-6-4-3-5-7-12)15(18)8-14(13)9-16(19)20/h3-8,13H,2,9-11H2,1H3,(H,19,20)
REGMMYUYMPQUQS-UHFFFAOYSA-N
CSID:163610, http://www.chemspider.com/Chemical-Structure.163610.html (accessed 15:08, Mar 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.60 (Adapted Stein & Brown method) Melting Pt (deg C): 189.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.98E-009 (Modified Grain method) Subcooled liquid VP: 4.75E-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): 107.8 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 705.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.996E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -11.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0283 Biowin2 (Non-Linear Model) : 0.9861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9275 (weeks ) Biowin4 (Primary Survey Model) : 4.0493 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3298 Biowin6 (MITI Non-Linear Model): 0.1353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0070 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): 6.33E-005 Pa (4.75E-007 mm Hg) Log Koa (Koawin est ): 14.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0474 Octanol/air (Koa) model: 71.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.631 Mackay model : 0.791 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.2713 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.997 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 822.8 Log Koc: 2.915 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: 2.59 (estimated) Volatilization from Water: Henry LC: 3.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.969E+010 hours (1.237E+009 days) Half-Life from Model Lake : 3.239E+011 hours (1.35E+010 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 1.97e-006 1.93 1000 Water 18.2 360 1000 Soil 81.6 720 1000 Sediment 0.147 3.24e+003 0 Persistence Time: 758 hr
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