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Diethyl 1-benzyl-2,6-dimethyl-4-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=C(N(C(=C(C1c2ccccc2)C(=O)OCC)C)Cc3ccccc3)C
InChI=1S/C26H29NO4/c1-5-30-25(28)22-18(3)27(17-20-13-9-7-10-14-20)19(4)23(26(29)31-6-2)24(22)21-15-11-8-12-16-21/h7-16,24H,5-6,17H2,1-4H3
KTGJLENRJUPZRD-UHFFFAOYSA-N
CSID:876792, http://www.chemspider.com/Chemical-Structure.876792.html (accessed 13:02, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.47 (Adapted Stein & Brown method) Melting Pt (deg C): 196.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-010 (Modified Grain method) Subcooled liquid VP: 6.02E-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): 0.008502 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46364 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 : 5.79E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.155E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -9.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0018 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2669 (weeks-months) Biowin4 (Primary Survey Model) : 3.3536 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1839 Biowin6 (MITI Non-Linear Model): 0.0371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7680 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): 8.03E-006 Pa (6.02E-008 mm Hg) Log Koa (Koawin est ): 15.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.374 Octanol/air (Koa) model: 2.38E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.8926 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.945 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): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.978E+005 Log Koc: 5.296 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 = 4.201 (BCF = 1.587e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 5.79E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.071E+008 hours (8.63E+006 days) Half-Life from Model Lake : 2.259E+009 hours (9.414E+007 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 0.000415 0.773 1000 Water 2.42 900 1000 Soil 43.9 1.8e+003 1000 Sediment 53.7 8.1e+003 0 Persistence Time: 3.67e+003 hr
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