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Ethyl [8-(3-chloro-4-methylphenyl)-1-methyl-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acetate
CCOC(=O)Cn1c(=O)c2c(nc3n2CCN3c4ccc(c(c4)Cl)C)n(c1=O)C
InChI=1S/C19H20ClN5O4/c1-4-29-14(26)10-25-17(27)15-16(22(3)19(25)28)21-18-23(7-8-24(15)18)12-6-5-11(2)13(20)9-12/h5-6,9H,4,7-8,10H2,1-3H3
OAQSSILZYUKVKJ-UHFFFAOYSA-N
CSID:11088463, http://www.chemspider.com/Chemical-Structure.11088463.html (accessed 08:04, Jun 17, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.78 (Adapted Stein & Brown method) Melting Pt (deg C): 276.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-014 (Modified Grain method) Subcooled liquid VP: 8E-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): 1.732 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0335 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 : 3.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.286E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -12.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3898 Biowin2 (Non-Linear Model) : 0.0754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8797 (months ) Biowin4 (Primary Survey Model) : 2.9520 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0607 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4744 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): 1.07E-009 Pa (8E-012 mm Hg) Log Koa (Koawin est ): 16.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+003 Octanol/air (Koa) model: 8.65E+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 = 174.4959 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.736 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 : 269.5 Log Koc: 2.431 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 = 2.128 (BCF = 134.3) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.683E+011 hours (1.534E+010 days) Half-Life from Model Lake : 4.017E+012 hours (1.674E+011 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.00309 1.47 1000 Water 9.3 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.23 1.3e+004 0 Persistence Time: 2.71e+003 hr
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