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Ethyl 1-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)c2c(c(=O)n3ccccc3n2)C=O
InChI=1S/C17H19N3O4/c1-2-24-17(23)12-6-9-19(10-7-12)15-13(11-21)16(22)20-8-4-3-5-14(20)18-15/h3-5,8,11-12H,2,6-7,9-10H2,1H3
ITXXAIYRPLBBGI-UHFFFAOYSA-N
CSID:1252290, http://www.chemspider.com/Chemical-Structure.1252290.html (accessed 17:30, Apr 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.53 (Adapted Stein & Brown method) Melting Pt (deg C): 204.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-010 (Modified Grain method) Subcooled liquid VP: 7.57E-008 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): 1846 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.533e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.244E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -13.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0544 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3249 (weeks-months) Biowin4 (Primary Survey Model) : 3.7156 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6952 Biowin6 (MITI Non-Linear Model): 0.4093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3005 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): 1.01E-005 Pa (7.57E-008 mm Hg) Log Koa (Koawin est ): 14.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.297 Octanol/air (Koa) model: 37.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.7037 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.910000 E-17 cm3/molecule-sec Half-Life = 0.394 Days (at 7E11 mol/cm3) Half-Life = 9.452 Hrs Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 457.6 Log Koc: 2.660 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 = 0.500 (BCF = 3.162) log Kow used: 0.76 (estimated) Volatilization from Water: Henry LC: 9.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.146E+012 hours (4.776E+010 days) Half-Life from Model Lake : 1.25E+013 hours (5.21E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.08e-007 1.06 1000 Water 42.9 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
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