Try beta.chemspider
Diethyl 4-[4-(methoxycarbonyl)phenyl]-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=C(N(C(=C(C1c2ccc(cc2)C(=O)OC)C(=O)OCC)C)C)C
InChI=1S/C22H27NO6/c1-7-28-21(25)17-13(3)23(5)14(4)18(22(26)29-8-2)19(17)15-9-11-16(12-10-15)20(24)27-6/h9-12,19H,7-8H2,1-6H3
ZGZKWXYWPXZOLP-UHFFFAOYSA-N
CSID:895980, http://www.chemspider.com/Chemical-Structure.895980.html (accessed 23:35, Jul 6, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.69 (Adapted Stein & Brown method) Melting Pt (deg C): 170.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-008 (Modified Grain method) Subcooled liquid VP: 4.46E-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): 0.4376 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 180.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.690E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -10.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9284 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4030 (weeks-months) Biowin4 (Primary Survey Model) : 3.5989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5886 Biowin6 (MITI Non-Linear Model): 0.3001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6118 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): 5.95E-005 Pa (4.46E-007 mm Hg) Log Koa (Koawin est ): 15.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0504 Octanol/air (Koa) model: 402 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.646 Mackay model : 0.801 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.7040 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.063 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): 0.724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.479E+004 Log Koc: 4.651 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.326E-002 L/mol-sec Kb Half-Life at pH 8: 344.825 days Kb Half-Life at pH 7: 9.441 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.759 (BCF = 573.6) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 4.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.539E+009 hours (1.058E+008 days) Half-Life from Model Lake : 2.77E+010 hours (1.154E+009 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 1.06e-005 0.81 1000 Water 10 900 1000 Soil 82.6 1.8e+003 1000 Sediment 7.36 8.1e+003 0 Persistence Time: 1.99e+003 hr
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