Diethyl 1',2',6'-trimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate
CCOC(=O)C1=C(N(C(=C(C1c2ccccn2)C(=O)OCC)C)C)C
InChI=1S/C19H24N2O4/c1-6-24-18(22)15-12(3)21(5)13(4)16(19(23)25-7-2)17(15)14-10-8-9-11-20-14/h8-11,17H,6-7H2,1-5H3
CXVIDBBACGACBG-UHFFFAOYSA-N
CSID:587050, http://www.chemspider.com/Chemical-Structure.587050.html (accessed 03:36, Apr 18, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.75 (Adapted Stein & Brown method) Melting Pt (deg C): 146.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-007 (Modified Grain method) Subcooled liquid VP: 5.38E-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): 145.9 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18920 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 : 9.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.660E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -11.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6268 Biowin2 (Non-Linear Model) : 0.9523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1747 (months ) Biowin4 (Primary Survey Model) : 3.4335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3807 Biowin6 (MITI Non-Linear Model): 0.1067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0630 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): 0.000717 Pa (5.38E-006 mm Hg) Log Koa (Koawin est ): 14.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00418 Octanol/air (Koa) model: 189 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.131 Mackay model : 0.251 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.8780 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.071 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4694 Log Koc: 3.672 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 = 1.970 (BCF = 93.4) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 9.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.158E+010 hours (4.827E+008 days) Half-Life from Model Lake : 1.264E+011 hours (5.265E+009 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 5.35e-007 0.812 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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