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Ethyl 2-[(3-ethyl-3-oxetanyl)methoxy]-3,3,3-trifluoro-N-(3-pyridinylcarbonyl)alaninate
CCC1(COC1)COC(C(=O)OCC)(C(F)(F)F)NC(=O)c2cccnc2
InChI=1S/C17H21F3N2O5/c1-3-15(9-25-10-15)11-27-16(17(18,19)20,14(24)26-4-2)22-13(23)12-6-5-7-21-8-12/h5-8H,3-4,9-11H2,1-2H3,(H,22,23)
XSGAGHBHEVWLLY-UHFFFAOYSA-N
CSID:3041049, http://www.chemspider.com/Chemical-Structure.3041049.html (accessed 01:19, Jul 6, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.51 (Adapted Stein & Brown method) Melting Pt (deg C): 192.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-009 (Modified Grain method) Subcooled liquid VP: 3.2E-007 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): 37.63 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.562E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -12.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7915 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2538 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0994 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3994 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8048 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): 4.27E-005 Pa (3.2E-007 mm Hg) Log Koa (Koawin est ): 14.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0703 Octanol/air (Koa) model: 87.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.717 Mackay model : 0.849 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1011 E-12 cm3/molecule-sec Half-Life = 1.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.844 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 162.9 Log Koc: 2.212 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.076 (BCF = 11.92) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 1.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.263E+010 hours (3.443E+009 days) Half-Life from Model Lake : 9.014E+011 hours (3.756E+010 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 2.18e-007 31.7 1000 Water 15.8 4.32e+003 1000 Soil 84.1 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 3.99e+003 hr
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