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Dimethyl 4-(2,4-dimethoxyphenyl)-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate
CN1C=C(C(C(=C1)C(=O)OC)c2ccc(cc2OC)OC)C(=O)OC
InChI=1S/C18H21NO6/c1-19-9-13(17(20)24-4)16(14(10-19)18(21)25-5)12-7-6-11(22-2)8-15(12)23-3/h6-10,16H,1-5H3
VHEWIMRANOQFHV-UHFFFAOYSA-N
CSID:531153, http://www.chemspider.com/Chemical-Structure.531153.html (accessed 06:44, Jun 13, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.20 (Adapted Stein & Brown method) Melting Pt (deg C): 140.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-007 (Modified Grain method) Subcooled liquid VP: 6.21E-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): 29.29 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1205.1 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 : 5.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.585E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -11.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0438 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2661 (weeks-months) Biowin4 (Primary Survey Model) : 3.6022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7011 Biowin6 (MITI Non-Linear Model): 0.4931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4516 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): 0.000828 Pa (6.21E-006 mm Hg) Log Koa (Koawin est ): 14.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00362 Octanol/air (Koa) model: 56.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.116 Mackay model : 0.225 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.7972 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.020 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 508 Log Koc: 2.706 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.411 (BCF = 25.76) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 5.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.881E+010 hours (7.839E+008 days) Half-Life from Model Lake : 2.052E+011 hours (8.552E+009 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 5.29e-007 0.78 1000 Water 14.1 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.184 8.1e+003 0 Persistence Time: 1.72e+003 hr
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