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3-[3-(Trifluoromethoxy)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
FC(F)(F)Oc3cccc(c1n2ccc(nc2nc1)C(F)(F)F)c3
InChI=1S/C14H7F6N3O/c15-13(16,17)11-4-5-23-10(7-21-12(23)22-11)8-2-1-3-9(6-8)24-14(18,19)20/h1-7H
LEWWWXUEVQNAHV-UHFFFAOYSA-N
CSID:8484354, http://www.chemspider.com/Chemical-Structure.8484354.html (accessed 07:08, Jun 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.77 (Adapted Stein & Brown method) Melting Pt (deg C): 163.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 4.81E-006 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): 0.9101 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1764 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.986E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -6.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3267 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3478 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8751 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0362 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3461 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): 0.000641 Pa (4.81E-006 mm Hg) Log Koa (Koawin est ): 11.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00468 Octanol/air (Koa) model: 0.0668 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.145 Mackay model : 0.272 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.3523 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.894 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9330 Log Koc: 3.970 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 = 2.771 (BCF = 590.3) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.749E+005 hours (1.562E+004 days) Half-Life from Model Lake : 4.09E+006 hours (1.704E+005 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.00501 5.79 1000 Water 3.77 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 5.88 3.89e+004 0 Persistence Time: 8.01e+003 hr
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