Try beta.chemspider
Diethyl 4-(2,3-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=CN(C=C(C1c2cccc(c2OC)OC)C(=O)OCC)c3cc(ccc3C)C
InChI=1S/C27H31NO6/c1-7-33-26(29)20-15-28(22-14-17(3)12-13-18(22)4)16-21(27(30)34-8-2)24(20)19-10-9-11-23(31-5)25(19)32-6/h9-16,24H,7-8H2,1-6H3
MTCWUMHNGNQFPG-UHFFFAOYSA-N
CSID:896019, http://www.chemspider.com/Chemical-Structure.896019.html (accessed 18:19, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.16 (Adapted Stein & Brown method) Melting Pt (deg C): 219.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-011 (Modified Grain method) Subcooled liquid VP: 6.69E-009 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): 0.01773 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.921E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -10.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0968 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8552 (months ) Biowin4 (Primary Survey Model) : 3.2946 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5556 Biowin6 (MITI Non-Linear Model): 0.1645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3499 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): 8.92E-007 Pa (6.69E-009 mm Hg) Log Koa (Koawin est ): 16.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36 Octanol/air (Koa) model: 9.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.5588 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.006 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.45E+004 Log Koc: 4.389 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 = 3.651 (BCF = 4482) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 2.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.326E+009 hours (1.803E+008 days) Half-Life from Model Lake : 4.72E+010 hours (1.966E+009 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.000167 1.73 1000 Water 3.47 1.44e+003 1000 Soil 57.3 2.88e+003 1000 Sediment 39.2 1.3e+004 0 Persistence Time: 4.57e+003 hr
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