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Ethyl 4-{[3-(7-butyl-2,6-dioxo-3-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoyl]amino}benzoate
CCCCn1c(nc2c1c(=O)[nH]c(=O)n2CCC)CCC(=O)Nc3ccc(cc3)C(=O)OCC
InChI=1S/C24H31N5O5/c1-4-7-15-28-18(26-21-20(28)22(31)27-24(33)29(21)14-5-2)12-13-19(30)25-17-10-8-16(9-11-17)23(32)34-6-3/h8-11H,4-7,12-15H2,1-3H3,(H,25,30)(H,27,31,33)
LULKUGUEYVNYGH-UHFFFAOYSA-N
CSID:4018263, http://www.chemspider.com/Chemical-Structure.4018263.html (accessed 15:13, Jun 16, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 817.67 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-020 (Modified Grain method) Subcooled liquid VP: 1.07E-016 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): 0.1853 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041838 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 : 7.06E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.968E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -17.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0714 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4710 (weeks-months) Biowin4 (Primary Survey Model) : 3.8052 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1099 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4380 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): 1.43E-014 Pa (1.07E-016 mm Hg) Log Koa (Koawin est ): 21.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+008 Octanol/air (Koa) model: 2.29E+009 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 = 57.0840 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.248 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 : 1692 Log Koc: 3.228 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 = 1.709 (BCF = 51.23) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 7.06E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.797E+016 hours (7.487E+014 days) Half-Life from Model Lake : 1.96E+017 hours (8.168E+015 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0118 4.5 1000 Water 10.5 900 1000 Soil 82.7 1.8e+003 1000 Sediment 6.74 8.1e+003 0 Persistence Time: 1.88e+003 hr
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