Try beta.chemspider
Diethyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=C(NC(=C(C1c2ccc(c(c2)OC)O)C(=O)OCC)C)C
InChI=1S/C20H25NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-14(22)15(10-13)25-5/h8-10,18,21-22H,6-7H2,1-5H3
SDMZMDLTNSKXGE-UHFFFAOYSA-N
CSID:538693, http://www.chemspider.com/Chemical-Structure.538693.html (accessed 14:41, May 21, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.95 (Adapted Stein & Brown method) Melting Pt (deg C): 193.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-010 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 119.4 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4698.2 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 : 2.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.127E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -14.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3734 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5978 (weeks-months) Biowin4 (Primary Survey Model) : 3.8556 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6913 Biowin6 (MITI Non-Linear Model): 0.4220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9023 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): 4.03E-006 Pa (3.02E-008 mm Hg) Log Koa (Koawin est ): 17.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.745 Octanol/air (Koa) model: 3.05E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.8270 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.851 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): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4356 Log Koc: 3.639 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 = 1.616 (BCF = 41.3) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 2.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.644E+012 hours (2.352E+011 days) Half-Life from Model Lake : 6.157E+013 hours (2.565E+012 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 5.97e-008 0.739 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.298 8.1e+003 0 Persistence Time: 1.78e+003 hr
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