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- Double-bond stereo
Diethyl 2-[(dimethylamino)methyl]-6-methyl-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)CN(C)C)C
InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,24,29H,9-10,17H2,1-8H3/b16-15+
DKLVJXTUCNPMDC-FOCLMDBBSA-N
CSID:4940830, http://www.chemspider.com/Chemical-Structure.4940830.html (accessed 12:52, Apr 25, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.33 (Adapted Stein & Brown method) Melting Pt (deg C): 231.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-011 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 0.8859 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.195 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 : 2.91E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.066E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -14.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.525 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8520 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0006 (months ) Biowin4 (Primary Survey Model) : 3.3485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4630 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0489 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): 3.24E-007 Pa (2.43E-009 mm Hg) Log Koa (Koawin est ): 19.525 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26 Octanol/air (Koa) model: 8.22E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.4061 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 219.0661 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.593 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.586 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.405E+006 Log Koc: 6.148 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 = 2.838 (BCF = 689.3) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 2.91E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.493E+013 hours (1.872E+012 days) Half-Life from Model Lake : 4.901E+014 hours (2.042E+013 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 7.09e-008 0.607 1000 Water 7.44 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.26 1.3e+004 0 Persistence Time: 3.15e+003 hr
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