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Ethyl [2-({[(7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetyl}amino)-4-methyl-1,3-thiazol-5-yl]acetate
CCn1c2c(nc1SCC(=O)Nc3nc(c(s3)CC(=O)OCC)C)n(c(=O)n(c2=O)C)C
InChI=1S/C19H24N6O5S2/c1-6-25-14-15(23(4)19(29)24(5)16(14)28)22-18(25)31-9-12(26)21-17-20-10(3)11(32-17)8-13(27)30-7-2/h6-9H2,1-5H3,(H,20,21,26)
JLSWJDRYNOIVAK-UHFFFAOYSA-N
CSID:2437816, http://www.chemspider.com/Chemical-Structure.2437816.html (accessed 10:51, May 20, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 774.64 (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): 2.98 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9699 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 : 3.18E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.700E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -22.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0124 Biowin2 (Non-Linear Model) : 0.9839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0735 (months ) Biowin4 (Primary Survey Model) : 3.4517 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1115 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2938 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 ): 25.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+007 Octanol/air (Koa) model: 1.61E+013 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 = 48.1676 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.665 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 : 286.7 Log Koc: 2.457 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.559 (BCF = 36.19) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 3.18E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.036E+021 hours (1.682E+020 days) Half-Life from Model Lake : 4.403E+022 hours (1.835E+021 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 2.7e-009 5.33 1000 Water 11.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.235 1.3e+004 0 Persistence Time: 2.65e+003 hr
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