Ethyl 2,4-dimethyl-1,4-dihydro-3-pyridinecarboxylate
CCOC(=O)C1=C(NC=CC1C)C
InChI=1S/C10H15NO2/c1-4-13-10(12)9-7(2)5-6-11-8(9)3/h5-7,11H,4H2,1-3H3
UNUQCUIGUVIOIK-UHFFFAOYSA-N
CSID:168240, http://www.chemspider.com/Chemical-Structure.168240.html (accessed 04:13, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.36 (Adapted Stein & Brown method) Melting Pt (deg C): 65.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00456 (Modified Grain method) Subcooled liquid VP: 0.0108 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): 1.571e+004 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.922E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -5.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9893 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9633 (weeks ) Biowin4 (Primary Survey Model) : 3.8585 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6255 Biowin6 (MITI Non-Linear Model): 0.4677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8649 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): 1.44 Pa (0.0108 mm Hg) Log Koa (Koawin est ): 6.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-006 Octanol/air (Koa) model: 2.25E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-005 Mackay model : 0.000167 Octanol/air (Koa) model: 0.00018 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.8450 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.8 Log Koc: 2.037 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.695 (BCF = 4.949) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 1.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4584 hours (191 days) Half-Life from Model Lake : 5.012E+004 hours (2088 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.116 0.98 1000 Water 34.1 360 1000 Soil 65.7 720 1000 Sediment 0.1 3.24e+003 0 Persistence Time: 407 hr
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