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(2-Methyl-7-oxo-7H-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl N-(4-chlorobenzoyl)glycinate
Cc1cc2nc(cc(=O)n2o1)COC(=O)CNC(=O)c3ccc(cc3)Cl
InChI=1S/C17H14ClN3O5/c1-10-6-14-20-13(7-15(22)21(14)26-10)9-25-16(23)8-19-17(24)11-2-4-12(18)5-3-11/h2-7H,8-9H2,1H3,(H,19,24)
OESVZFSNSWLTEW-UHFFFAOYSA-N
CSID:20402999, http://www.chemspider.com/Chemical-Structure.20402999.html (accessed 16:27, Jul 7, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.00 (Adapted Stein & Brown method) Melting Pt (deg C): 248.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-012 (Modified Grain method) Subcooled liquid VP: 3.11E-010 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): 358.8 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 333.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.612E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -12.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7706 Biowin2 (Non-Linear Model) : 0.9189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2482 (months ) Biowin4 (Primary Survey Model) : 3.5746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2153 Biowin6 (MITI Non-Linear Model): 0.0220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5186 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): 4.15E-008 Pa (3.11E-010 mm Hg) Log Koa (Koawin est ): 13.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 72.3 Octanol/air (Koa) model: 9.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.7169 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.063 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs 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 : 4551 Log Koc: 3.658 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.008E-001 L/mol-sec Kb Half-Life at pH 8: 13.353 days Kb Half-Life at pH 7: 133.531 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.274 (BCF = 1.88) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 1.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.537E+010 hours (3.974E+009 days) Half-Life from Model Lake : 1.04E+012 hours (4.335E+010 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.000561 1.81 1000 Water 39.2 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.37e+003 hr
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