2,6-Pyridinediylbis(methylene) dinicotinate
c1cc(nc(c1)COC(=O)c2cccnc2)COC(=O)c3cccnc3
InChI=1S/C19H15N3O4/c23-18(14-4-2-8-20-10-14)25-12-16-6-1-7-17(22-16)13-26-19(24)15-5-3-9-21-11-15/h1-11H,12-13H2
ILJAABCGIIKWLE-UHFFFAOYSA-N
CSID:146128, http://www.chemspider.com/Chemical-Structure.146128.html (accessed 12:19, Mar 28, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.11 (Adapted Stein & Brown method) Melting Pt (deg C): 179.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 4.12E-007 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): 6360 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 155.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-018 atm-m3/mole Group Method: 2.39E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.444E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -15.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4659 Biowin2 (Non-Linear Model) : 0.7846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0651 (months ) Biowin4 (Primary Survey Model) : 3.7454 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2388 Biowin6 (MITI Non-Linear Model): 0.0486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 2.0386 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): 5.49E-005 Pa (4.12E-007 mm Hg) Log Koa (Koawin est ): 17.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0546 Octanol/air (Koa) model: 5.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.664 Mackay model : 0.814 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5126 E-12 cm3/molecule-sec Half-Life = 1.940 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.878E+004 Log Koc: 4.769 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.529E-001 L/mol-sec Kb Half-Life at pH 8: 31.721 days Kb Half-Life at pH 7: 317.214 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.465 (BCF = 2.92) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 2.39E-020 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.579E+016 hours (1.908E+015 days) Half-Life from Model Lake : 4.995E+017 hours (2.081E+016 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 7.87e-013 46.6 1000 Water 34.4 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.5e+003 hr
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