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- Double-bond stereo
Dimethyl 4-(4-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]oxy}phenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(cc2)OC(=O)/C=C/c3ccc(cc3)OC)C(=O)OC
InChI=1S/C27H27NO7/c1-16-23(26(30)33-4)25(24(17(2)28-16)27(31)34-5)19-9-13-21(14-10-19)35-22(29)15-8-18-6-11-20(32-3)12-7-18/h6-15,25,28H,1-5H3/b15-8+
YMQMLARHHYMESO-OVCLIPMQSA-N
CSID:1124105, http://www.chemspider.com/Chemical-Structure.1124105.html (accessed 15:16, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.62 (Adapted Stein & Brown method) Melting Pt (deg C): 239.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-012 (Modified Grain method) Subcooled liquid VP: 9.84E-010 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): 1.987 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6056 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 : 3.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.515E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -13.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3832 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4560 (weeks-months) Biowin4 (Primary Survey Model) : 3.8975 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6217 Biowin6 (MITI Non-Linear Model): 0.1816 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3172 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): 1.31E-007 Pa (9.84E-010 mm Hg) Log Koa (Koawin est ): 18.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.9 Octanol/air (Koa) model: 4.23E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.0318 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 158.6918 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.823 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.809 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.372E+005 Log Koc: 5.730 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.364E-002 L/mol-sec Kb Half-Life at pH 8: 95.906 days Kb Half-Life at pH 7: 2.626 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.644 (BCF = 440.2) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 3.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.114E+012 hours (1.714E+011 days) Half-Life from Model Lake : 4.488E+013 hours (1.87E+012 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 3.13e-006 0.709 1000 Water 10.4 900 1000 Soil 84.2 1.8e+003 1000 Sediment 5.4 8.1e+003 0 Persistence Time: 1.95e+003 hr
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