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- Double-bond stereo
Ethyl 2-[(1E)-1,2,3,3,3-pentafluoro-1-propen-1-yl]imidazo[1,2-a]pyridine-3-carboxylate
FC(F)(F)C(/F)=C(\F)c1nc2ccccn2c1C(=O)OCC
InChI=1S/C13H9F5N2O2/c1-2-22-12(21)10-9(8(14)11(15)13(16,17)18)19-7-5-3-4-6-20(7)10/h3-6H,2H2,1H3/b11-8+
QUEHQBNQZFCQFM-DHZHZOJOSA-N
CSID:8719053, http://www.chemspider.com/Chemical-Structure.8719053.html (accessed 16:11, Jul 4, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.33 (Adapted Stein & Brown method) Melting Pt (deg C): 129.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-006 (Modified Grain method) Subcooled liquid VP: 3.47E-005 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): 4.143 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.163E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -6.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2489 Biowin2 (Non-Linear Model) : 0.0419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1188 (months ) Biowin4 (Primary Survey Model) : 3.3403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2728 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5726 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): 0.00463 Pa (3.47E-005 mm Hg) Log Koa (Koawin est ): 10.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000648 Octanol/air (Koa) model: 0.0114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0229 Mackay model : 0.0493 Octanol/air (Koa) model: 0.477 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4968 E-12 cm3/molecule-sec Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.854 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec Half-Life = 3.411 Days (at 7E11 mol/cm3) Half-Life = 81.857 Hrs Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6453 Log Koc: 3.810 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 = 2.323 (BCF = 210.5) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 4.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.339E+005 hours (9744 days) Half-Life from Model Lake : 2.551E+006 hours (1.063E+005 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.0201 14.6 1000 Water 8.87 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.24 1.3e+004 0 Persistence Time: 2.79e+003 hr
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