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Diethyl 2,2'-[2,6-pyridinediylbis(carbonylimino)]dibenzoate
CCOC(=O)c1ccccc1NC(=O)c2cccc(n2)C(=O)Nc3ccccc3C(=O)OCC
InChI=1S/C25H23N3O6/c1-3-33-24(31)16-10-5-7-12-18(16)27-22(29)20-14-9-15-21(26-20)23(30)28-19-13-8-6-11-17(19)25(32)34-4-2/h5-15H,3-4H2,1-2H3,(H,27,29)(H,28,30)
AOIHBBRYEZFXQT-UHFFFAOYSA-N
CSID:879510, http://www.chemspider.com/Chemical-Structure.879510.html (accessed 17:54, Jul 27, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.11 (Adapted Stein & Brown method) Melting Pt (deg C): 297.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-016 (Modified Grain method) Subcooled liquid VP: 5.34E-013 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): 0.0159 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.887E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -17.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1419 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1372 (months ) Biowin4 (Primary Survey Model) : 4.0320 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4365 Biowin6 (MITI Non-Linear Model): 0.0852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4718 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): 7.12E-011 Pa (5.34E-013 mm Hg) Log Koa (Koawin est ): 23.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+004 Octanol/air (Koa) model: 7.85E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6585 E-12 cm3/molecule-sec Half-Life = 0.917 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3711 Log Koc: 3.569 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.717 (BCF = 5215) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 4.2E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.995E+016 hours (1.248E+015 days) Half-Life from Model Lake : 3.267E+017 hours (1.361E+016 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 4.46e-007 22 1000 Water 3.15 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 41.6 1.3e+004 0 Persistence Time: 4.76e+003 hr
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