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Ethyl 1-{3-[6-(4-morpholinyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl}-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)C(=O)CCc2nnc3n2nc(cc3)N4CCOCC4
InChI=1S/C20H28N6O4/c1-2-30-20(28)15-7-9-25(10-8-15)19(27)6-5-17-22-21-16-3-4-18(23-26(16)17)24-11-13-29-14-12-24/h3-4,15H,2,5-14H2,1H3
LSFHYWUCQXWCRQ-UHFFFAOYSA-N
CSID:20355427, http://www.chemspider.com/Chemical-Structure.20355427.html (accessed 08:53, May 16, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.24 (Adapted Stein & Brown method) Melting Pt (deg C): 237.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-012 (Modified Grain method) Subcooled liquid VP: 1.13E-009 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): 103.7 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.002E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -19.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4356 Biowin2 (Non-Linear Model) : 0.2297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0265 (months ) Biowin4 (Primary Survey Model) : 3.3150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0903 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1529 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): 1.51E-007 Pa (1.13E-009 mm Hg) Log Koa (Koawin est ): 20.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.9 Octanol/air (Koa) model: 1.67E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.4489 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3698 Log Koc: 3.568 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.533 (BCF = 3.413) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 1.43E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.356E+017 hours (3.481E+016 days) Half-Life from Model Lake : 9.115E+018 hours (3.798E+017 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.56e-011 2 1000 Water 32.4 1.44e+003 1000 Soil 67.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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