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7-(2-Hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl benzoate
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)OC(=O)c3ccccc3)CC(COc4ccccc4)O
InChI=1S/C22H20N4O6/c1-25-18-17(19(28)24-21(25)30)26(12-15(27)13-31-16-10-6-3-7-11-16)22(23-18)32-20(29)14-8-4-2-5-9-14/h2-11,15,27H,12-13H2,1H3,(H,24,28,30)
BTWRODCEWHDSGT-UHFFFAOYSA-N
CSID:573065, http://www.chemspider.com/Chemical-Structure.573065.html (accessed 21:49, Jun 3, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 757.52 (Adapted Stein & Brown method) Melting Pt (deg C): 332.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-022 (Modified Grain method) Subcooled liquid VP: 1.26E-018 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): 66.37 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.601 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 : 1.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.530E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -18.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2608 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5208 (weeks-months) Biowin4 (Primary Survey Model) : 3.6634 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2446 Biowin6 (MITI Non-Linear Model): 0.0349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6073 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): 1.68E-016 Pa (1.26E-018 mm Hg) Log Koa (Koawin est ): 20.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+010 Octanol/air (Koa) model: 2.66E+007 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 = 79.4083 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.616 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 : 23.5 Log Koc: 1.371 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.055 (BCF = 0.882) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 1.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+017 hours (4.719E+015 days) Half-Life from Model Lake : 1.235E+018 hours (5.148E+016 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.0954 3.23 1000 Water 32.9 900 1000 Soil 66.9 1.8e+003 1000 Sediment 0.0934 8.1e+003 0 Persistence Time: 949 hr
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