Try beta.chemspider
- Double-bond stereo
Diethyl 2,6-dimethyl-4-[(E)-2-phenylvinyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=C(NC(=C(C1/C=C/c2ccccc2)C(=O)OCC)C)C
InChI=1S/C21H25NO4/c1-5-25-20(23)18-14(3)22-15(4)19(21(24)26-6-2)17(18)13-12-16-10-8-7-9-11-16/h7-13,17,22H,5-6H2,1-4H3/b13-12+
JDBYZERGWROTDA-OUKQBFOZSA-N
CSID:849620, http://www.chemspider.com/Chemical-Structure.849620.html (accessed 11:57, Apr 24, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.25 (Adapted Stein & Brown method) Melting Pt (deg C): 157.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-006 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): 9.634 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.037 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 : 2.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.563E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -9.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2086 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7406 (weeks-months) Biowin4 (Primary Survey Model) : 3.8410 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5419 Biowin6 (MITI Non-Linear Model): 0.1594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7242 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): 0.000161 Pa (1.21E-006 mm Hg) Log Koa (Koawin est ): 13.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0186 Octanol/air (Koa) model: 6.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.402 Mackay model : 0.598 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.9685 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 180.5685 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.742 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.711 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 27.868750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 34.693748 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.987 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.793 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.234E+004 Log Koc: 4.091 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 = 2.711 (BCF = 514.3) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.638E+007 hours (1.932E+006 days) Half-Life from Model Lake : 5.06E+008 hours (2.108E+007 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.000298 0.593 1000 Water 10.2 900 1000 Soil 83.2 1.8e+003 1000 Sediment 6.55 8.1e+003 0 Persistence Time: 1.95e+003 hr
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