Diethyl 4-isopropyl-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=C(NC(=C(C1C(C)C)C(=O)OCC)C)C
InChI=1S/C16H25NO4/c1-7-20-15(18)13-10(5)17-11(6)14(12(13)9(3)4)16(19)21-8-2/h9,12,17H,7-8H2,1-6H3
WCAAIKAJAUMTSL-UHFFFAOYSA-N
CSID:538697, http://www.chemspider.com/Chemical-Structure.538697.html (accessed 09:11, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.13 (Adapted Stein & Brown method) Melting Pt (deg C): 95.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-005 (Modified Grain method) Subcooled liquid VP: 0.000124 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): 181.5 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3088.1 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 : 9.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.460E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -7.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1091 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8513 (weeks ) Biowin4 (Primary Survey Model) : 3.9228 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6172 Biowin6 (MITI Non-Linear Model): 0.3435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8052 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): 0.0165 Pa (0.000124 mm Hg) Log Koa (Koawin est ): 10.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000181 Octanol/air (Koa) model: 0.0146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00651 Mackay model : 0.0143 Octanol/air (Koa) model: 0.538 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.9023 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.089 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 Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 484 Log Koc: 2.685 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec Kb Half-Life at pH 8: 5.619 years Kb Half-Life at pH 7: 56.190 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.883 (BCF = 76.45) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 9.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.064E+006 hours (4.432E+004 days) Half-Life from Model Lake : 1.16E+007 hours (4.835E+005 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0139 0.817 1000 Water 17.7 360 1000 Soil 81.7 720 1000 Sediment 0.593 3.24e+003 0 Persistence Time: 702 hr
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