- Double-bond stereo
Diethyl 2,6-dimethyl-4-(2-{(1E)-3-[(2-methyl-2-propanyl)oxy]-3-oxo-1-propen-1-yl}phenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=C(NC(=C(C1c2ccccc2/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)C
InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+
GKQPCPXONLDCMU-CCEZHUSRSA-N
CSID:4470736, http://www.chemspider.com/Chemical-Structure.4470736.html (accessed 04:14, Apr 20, 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) = 5.39 Log Kow (Exper. database match) = 5.20 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.84 (Adapted Stein & Brown method) Melting Pt (deg C): 207.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-010 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 0.5073 log Kow used: 5.20 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3818 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 : 5.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.552E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (exp database) Log Kaw used: -11.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0778 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3506 (weeks-months) Biowin4 (Primary Survey Model) : 3.6987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6262 Biowin6 (MITI Non-Linear Model): 0.2014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0795 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): 2.45E-006 Pa (1.84E-008 mm Hg) Log Koa (Koawin est ): 16.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22 Octanol/air (Koa) model: 1.62E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.3263 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 141.9863 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.921 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.904 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 22.093750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 23.143749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.245 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.188 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.89E+005 Log Koc: 5.689 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.231E-003 L/mol-sec Kb Half-Life at pH 8: 2.668 years Kb Half-Life at pH 7: 26.684 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.304 (BCF = 2014) log Kow used: 5.20 (expkow database) Volatilization from Water: Henry LC: 5.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.129E+010 hours (8.87E+008 days) Half-Life from Model Lake : 2.322E+011 hours (9.677E+009 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 2.21e-005 0.743 1000 Water 7.1 900 1000 Soil 68 1.8e+003 1000 Sediment 24.9 8.1e+003 0 Persistence Time: 2.42e+003 hr
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