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Ethyl 1-[(4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)C(=O)c2cc3c(s2)nc4ccccn4c3=O
InChI=1S/C19H19N3O4S/c1-2-26-19(25)12-6-9-21(10-7-12)18(24)14-11-13-16(27-14)20-15-5-3-4-8-22(15)17(13)23/h3-5,8,11-12H,2,6-7,9-10H2,1H3
CCLUIZVVCMQXLS-UHFFFAOYSA-N
CSID:1052746, http://www.chemspider.com/Chemical-Structure.1052746.html (accessed 01:49, Jul 6, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.21 (Adapted Stein & Brown method) Melting Pt (deg C): 240.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-012 (Modified Grain method) Subcooled liquid VP: 8.44E-010 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): 434.6 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 375.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.633E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -12.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1585 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3792 (weeks-months) Biowin4 (Primary Survey Model) : 3.9315 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3366 Biowin6 (MITI Non-Linear Model): 0.0530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0115 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): 1.13E-007 Pa (8.44E-010 mm Hg) Log Koa (Koawin est ): 13.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.7 Octanol/air (Koa) model: 14.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.8753 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.045 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs 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 : 2357 Log Koc: 3.372 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 = 0.146 (BCF = 1.398) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 5.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.236E+011 hours (9.318E+009 days) Half-Life from Model Lake : 2.44E+012 hours (1.016E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00011 1.97 1000 Water 39.4 900 1000 Soil 60.5 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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