Try beta.chemspider
Dimethyl 1',2',6'-trimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate
CC1=C(C(C(=C(N1C)C)C(=O)OC)c2ccccn2)C(=O)OC
InChI=1S/C17H20N2O4/c1-10-13(16(20)22-4)15(12-8-6-7-9-18-12)14(17(21)23-5)11(2)19(10)3/h6-9,15H,1-5H3
QTKPLCMARUSJFJ-UHFFFAOYSA-N
CSID:623469, http://www.chemspider.com/Chemical-Structure.623469.html (accessed 18:48, Apr 25, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.55 (Adapted Stein & Brown method) Melting Pt (deg C): 131.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-006 (Modified Grain method) Subcooled liquid VP: 1.97E-005 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): 1480 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0609e+005 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 : 5.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.781E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -11.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6401 Biowin2 (Non-Linear Model) : 0.9674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2367 (months ) Biowin4 (Primary Survey Model) : 3.4740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3653 Biowin6 (MITI Non-Linear Model): 0.1021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1149 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): 0.00263 Pa (1.97E-005 mm Hg) Log Koa (Koawin est ): 14.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00114 Octanol/air (Koa) model: 34.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0396 Mackay model : 0.0837 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.9898 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.097 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): 0.0617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1380 Log Koc: 3.140 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 = 1.214 (BCF = 16.37) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 5.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.957E+010 hours (8.156E+008 days) Half-Life from Model Lake : 2.135E+011 hours (8.898E+009 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 3.22e-007 0.819 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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