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Ethyl [4-(6-ethyl-1,3-dimethyl-2,4-dioxo-7-phenyl-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)phenyl]acetate
CCc1c(n(c2n1c3c(n2)n(c(=O)n(c3=O)C)C)c4ccc(cc4)CC(=O)OCC)c5ccccc5
InChI=1S/C27H27N5O4/c1-5-20-22(18-10-8-7-9-11-18)31(19-14-12-17(13-15-19)16-21(33)36-6-2)26-28-24-23(32(20)26)25(34)30(4)27(35)29(24)3/h7-15H,5-6,16H2,1-4H3
BZFBEWNURSQNIN-UHFFFAOYSA-N
CSID:1243377, http://www.chemspider.com/Chemical-Structure.1243377.html (accessed 20:03, May 12, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 759.02 (Adapted Stein & Brown method) Melting Pt (deg C): 333.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-018 (Modified Grain method) Subcooled liquid VP: 4.28E-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): 0.02463 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014698 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 : 7.67E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.520E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -18.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9285 Biowin2 (Non-Linear Model) : 0.9593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1409 (months ) Biowin4 (Primary Survey Model) : 3.2455 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3720 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1686 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): 5.71E-013 Pa (4.28E-015 mm Hg) Log Koa (Koawin est ): 23.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26E+006 Octanol/air (Koa) model: 1.71E+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 = 14.2415 E-12 cm3/molecule-sec Half-Life = 0.751 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.013 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 : 1.77E+004 Log Koc: 4.248 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 = 3.414 (BCF = 2592) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 7.67E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.68E+017 hours (7.001E+015 days) Half-Life from Model Lake : 1.833E+018 hours (7.638E+016 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 1.53e-005 18 1000 Water 4.73 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 29.6 1.3e+004 0 Persistence Time: 4e+003 hr
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