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Ethyl 4-[3-(2-amino-2-oxoethyl)-1,6,7-trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl]benzoate
CCOC(=O)c1ccc(cc1)n2c(c(n3c2nc4c3c(=O)n(c(=O)n4C)CC(=O)N)C)C
InChI=1S/C21H22N6O5/c1-5-32-19(30)13-6-8-14(9-7-13)26-11(2)12(3)27-16-17(23-20(26)27)24(4)21(31)25(18(16)29)10-15(22)28/h6-9H,5,10H2,1-4H3,(H2,22,28)
GXZCVRSCUVKHNG-UHFFFAOYSA-N
CSID:18431744, http://www.chemspider.com/Chemical-Structure.18431744.html (accessed 20:10, Apr 23, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 760.63 (Adapted Stein & Brown method) Melting Pt (deg C): 334.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-018 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 116.8 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.328 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 : 6.17E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.913E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -22.598 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0330 Biowin2 (Non-Linear Model) : 0.9912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1688 (months ) Biowin4 (Primary Survey Model) : 3.5140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0966 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7924 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): 5.16E-013 Pa (3.87E-015 mm Hg) Log Koa (Koawin est ): 23.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81E+006 Octanol/air (Koa) model: 2.39E+011 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 = 13.0789 E-12 cm3/molecule-sec Half-Life = 0.818 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.814 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 : 185 Log Koc: 2.267 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.597E-002 L/mol-sec Kb Half-Life at pH 8: 222.988 days Kb Half-Life at pH 7: 6.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.368 (BCF = 2.335) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 6.17E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.985E+021 hours (8.269E+019 days) Half-Life from Model Lake : 2.165E+022 hours (9.021E+020 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 3.85e-009 19.6 1000 Water 36.9 1.44e+003 1000 Soil 63 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.43e+003 hr
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