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Ethyl [9-(2-furylmethyl)-1-methyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate
O=C4c1c(nc2N(CCCn12)Cc3occc3)N(C(=O)N4CC(=O)OCC)C
InChI=1S/C18H21N5O5/c1-3-27-13(24)11-23-16(25)14-15(20(2)18(23)26)19-17-21(7-5-8-22(14)17)10-12-6-4-9-28-12/h4,6,9H,3,5,7-8,10-11H2,1-2H3
SQWYDZDSCUTEBD-UHFFFAOYSA-N
CSID:5491854, http://www.chemspider.com/Chemical-Structure.5491854.html (accessed 15:27, May 19, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.60 (Adapted Stein & Brown method) Melting Pt (deg C): 264.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.3E-014 (Modified Grain method) Subcooled liquid VP: 3.9E-011 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): 22.87 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.073E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -13.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5320 Biowin2 (Non-Linear Model) : 0.3462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2285 (months ) Biowin4 (Primary Survey Model) : 3.2298 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0537 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8277 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): 5.2E-009 Pa (3.9E-011 mm Hg) Log Koa (Koawin est ): 15.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 577 Octanol/air (Koa) model: 1.35E+003 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 = 162.9749 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 136.6 Log Koc: 2.135 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.288 (BCF = 19.4) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 1.69E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.819E+011 hours (2.841E+010 days) Half-Life from Model Lake : 7.439E+012 hours (3.099E+011 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.000392 1.58 1000 Water 13.8 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.138 1.3e+004 0 Persistence Time: 2.42e+003 hr
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