Dimethyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CCOc1cc(ccc1O)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC
InChI=1S/C19H23NO6/c1-6-26-14-9-12(7-8-13(14)21)17-15(18(22)24-4)10(2)20-11(3)16(17)19(23)25-5/h7-9,17,20-21H,6H2,1-5H3
NUKDEXHMWWMWLK-UHFFFAOYSA-N
CSID:950806, http://www.chemspider.com/Chemical-Structure.950806.html (accessed 14:32, Mar 29, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.35 (Adapted Stein & Brown method) Melting Pt (deg C): 185.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-009 (Modified Grain method) Subcooled liquid VP: 6.22E-008 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): 381.8 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15575 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.619E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -14.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3801 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6288 (weeks-months) Biowin4 (Primary Survey Model) : 3.8758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6836 Biowin6 (MITI Non-Linear Model): 0.4160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8763 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): 8.29E-006 Pa (6.22E-008 mm Hg) Log Koa (Koawin est ): 16.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.362 Octanol/air (Koa) model: 1.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.2827 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2362 Log Koc: 3.373 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.238 (BCF = 17.29) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.371E+012 hours (3.071E+011 days) Half-Life from Model Lake : 8.041E+013 hours (3.35E+012 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 2.34e-008 0.734 1000 Water 15.8 900 1000 Soil 84 1.8e+003 1000 Sediment 0.135 8.1e+003 0 Persistence Time: 1.66e+003 hr
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