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Ethyl 2-({[(7-butyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetyl}amino)-1,3-thiazole-4-carboxylate
CCCCn1c2c(nc1SCC(=O)Nc3nc(cs3)C(=O)OCC)n(c(=O)n(c2=O)C)C
InChI=1S/C19H24N6O5S2/c1-5-7-8-25-13-14(23(3)19(29)24(4)15(13)27)22-18(25)32-10-12(26)21-17-20-11(9-31-17)16(28)30-6-2/h9H,5-8,10H2,1-4H3,(H,20,21,26)
RYJMYHWJACAHKY-UHFFFAOYSA-N
CSID:2437827, http://www.chemspider.com/Chemical-Structure.2437827.html (accessed 03:02, May 21, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 774.65 (Adapted Stein & Brown method) Melting Pt (deg C): 340.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-019 (Modified Grain method) Subcooled liquid VP: 1.61E-015 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): 2.083 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.854 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 : 1.24E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.245E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -22.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0115 Biowin2 (Non-Linear Model) : 0.9918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5215 (weeks-months) Biowin4 (Primary Survey Model) : 3.8579 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0098 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1614 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): 2.15E-013 Pa (1.61E-015 mm Hg) Log Koa (Koawin est ): 25.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+007 Octanol/air (Koa) model: 6.38E+012 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 = 49.2843 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.604 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 326.5 Log Koc: 2.514 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 = 1.699 (BCF = 50) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.24E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+021 hours (4.313E+019 days) Half-Life from Model Lake : 1.129E+022 hours (4.705E+020 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 1.55e-008 5.21 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.371 8.1e+003 0 Persistence Time: 1.8e+003 hr
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