2-{[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1,2-oxazol-3-yl]oxy}-N-(4-fluorophenyl)acetamide
CCCn1c2c(c(=O)n(c1=O)CCC)[nH]c(n2)c3cc(no3)OCC(=O)Nc4ccc(cc4)F
InChI=1S/C22H23FN6O5/c1-3-9-28-20-18(21(31)29(10-4-2)22(28)32)25-19(26-20)15-11-17(27-34-15)33-12-16(30)24-14-7-5-13(23)6-8-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,24,30)(H,25,26)
SEXQZYNPMPTFLK-UHFFFAOYSA-N
CSID:19920672, http://www.chemspider.com/Chemical-Structure.19920672.html (accessed 03:38, Apr 19, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 801.55 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-020 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 2.788 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.281E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -20.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0561 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6425 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4664 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0563 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0601 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): 3.95E-014 Pa (2.96E-016 mm Hg) Log Koa (Koawin est ): 23.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6E+007 Octanol/air (Koa) model: 3.92E+010 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 = 217.3256 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 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 : 6018 Log Koc: 3.779 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.648 (BCF = 44.51) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 1.72E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.375E+018 hours (3.073E+017 days) Half-Life from Model Lake : 8.046E+019 hours (3.352E+018 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 3.37e-006 1.18 1000 Water 6.54 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 0.209 3.89e+004 0 Persistence Time: 6.63e+003 hr
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