Try beta.chemspider
Dimethyl 4-(2,4-dimethoxyphenyl)-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1C)C)C(=O)OC)c2ccc(cc2OC)OC)C(=O)OC
InChI=1S/C20H25NO6/c1-11-16(19(22)26-6)18(17(20(23)27-7)12(2)21(11)3)14-9-8-13(24-4)10-15(14)25-5/h8-10,18H,1-7H3
VOFJSQOVAHAXGD-UHFFFAOYSA-N
CSID:929080, http://www.chemspider.com/Chemical-Structure.929080.html (accessed 16:50, May 21, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.41 (Adapted Stein & Brown method) Melting Pt (deg C): 157.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-008 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 2.298 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 296.63 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 : 1.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.784E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -11.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0304 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2041 (months ) Biowin4 (Primary Survey Model) : 3.5617 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6061 Biowin6 (MITI Non-Linear Model): 0.2983 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4637 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): 0.000251 Pa (1.88E-006 mm Hg) Log Koa (Koawin est ): 15.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 292 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.302 Mackay model : 0.489 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.7712 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.235 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1447 Log Koc: 3.160 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 = 2.254 (BCF = 179.4) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.989E+009 hours (3.329E+008 days) Half-Life from Model Lake : 8.715E+010 hours (3.631E+009 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 1.03e-006 0.563 1000 Water 8.69 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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