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Ethyl 4-amino-6-methyl-2-{[2-oxo-5-(1-pyrrolidinylsulfonyl)-1(2H)-pyridinyl]methyl}furo[2,3-d]pyrimidine-5-carboxylate
CCOC(=O)c1c(oc2c1c(nc(n2)Cn3cc(ccc3=O)S(=O)(=O)N4CCCC4)N)C
InChI=1S/C20H23N5O6S/c1-3-30-20(27)16-12(2)31-19-17(16)18(21)22-14(23-19)11-24-10-13(6-7-15(24)26)32(28,29)25-8-4-5-9-25/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,21,22,23)
GTOOLPUCCMTQRR-UHFFFAOYSA-N
CSID:4030999, http://www.chemspider.com/Chemical-Structure.4030999.html (accessed 05:27, Apr 28, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.66 (Adapted Stein & Brown method) Melting Pt (deg C): 289.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-015 (Modified Grain method) Subcooled liquid VP: 1.46E-012 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): 252.1 log Kow used: 0.82 (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: Aromatic Amines Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.071E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -20.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7331 Biowin2 (Non-Linear Model) : 0.8695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0555 (months ) Biowin4 (Primary Survey Model) : 3.4394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2151 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9711 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): 1.95E-010 Pa (1.46E-012 mm Hg) Log Koa (Koawin est ): 21.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+004 Octanol/air (Koa) model: 3.13E+008 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 = 276.0114 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.901 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.71E+004 Log Koc: 4.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 1.27E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.904E+018 hours (4.127E+017 days) Half-Life from Model Lake : 1.08E+020 hours (4.502E+018 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 1.79e-009 0.905 1000 Water 45.1 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
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