Try beta.chemspider
Diisobutyl 2,6-dimethyl-4-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)c2ccccc2)C(=O)OCC(C)C
InChI=1S/C23H31NO4/c1-14(2)12-27-22(25)19-16(5)24-17(6)20(23(26)28-13-15(3)4)21(19)18-10-8-7-9-11-18/h7-11,14-15,21,24H,12-13H2,1-6H3
UDXIYAMUMXKQJD-UHFFFAOYSA-N
CSID:3617341, http://www.chemspider.com/Chemical-Structure.3617341.html (accessed 22:12, Apr 30, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.89 (Adapted Stein & Brown method) Melting Pt (deg C): 159.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-008 (Modified Grain method) Subcooled liquid VP: 8.75E-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): 0.8003 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2035 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 : 1.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.345E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -8.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2490 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5993 (weeks-months) Biowin4 (Primary Survey Model) : 3.7291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3173 Biowin6 (MITI Non-Linear Model): 0.0865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2596 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): 0.000117 Pa (8.75E-007 mm Hg) Log Koa (Koawin est ): 13.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0257 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.482 Mackay model : 0.673 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.1557 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.026 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): 0.577 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.01E+004 Log Koc: 4.478 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.131E-003 L/mol-sec Kb Half-Life at pH 8: 10.308 years Kb Half-Life at pH 7: 103.077 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.520 (BCF = 3311) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.138E+007 hours (4.742E+005 days) Half-Life from Model Lake : 1.242E+008 hours (5.174E+006 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.00103 0.798 1000 Water 5.65 900 1000 Soil 59.6 1.8e+003 1000 Sediment 34.8 8.1e+003 0 Persistence Time: 2.67e+003 hr
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