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5-[(1-Ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(4-fluorophenyl)-6-phenyl[1,2,3]triazolo[1,5-a]pyrimidine
Fc5ccc(c2nnn1cc(c(nc12)OCc3ncnn3CC)c4ccccc4)cc5
InChI=1S/C22H18FN7O/c1-2-29-19(24-14-25-29)13-31-22-18(15-6-4-3-5-7-15)12-30-21(26-22)20(27-28-30)16-8-10-17(23)11-9-16/h3-12,14H,2,13H2,1H3
WRFXYOCKGXYRPN-UHFFFAOYSA-N
CSID:8129243, http://www.chemspider.com/Chemical-Structure.8129243.html (accessed 07:35, Apr 25, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.75 (Adapted Stein & Brown method) Melting Pt (deg C): 251.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-013 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 0.4779 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.618E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -12.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0002 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8381 (months ) Biowin4 (Primary Survey Model) : 3.3438 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2266 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1216 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): 2.6E-008 Pa (1.95E-010 mm Hg) Log Koa (Koawin est ): 16.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 115 Octanol/air (Koa) model: 1.49E+004 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 = 15.2680 E-12 cm3/molecule-sec Half-Life = 0.701 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.407 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 : 1.29E+007 Log Koc: 7.110 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 = 2.646 (BCF = 442.4) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 9.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.324E+011 hours (5.519E+009 days) Half-Life from Model Lake : 1.445E+012 hours (6.02E+010 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.000314 16.8 1000 Water 7.98 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.54 1.3e+004 0 Persistence Time: 3.03e+003 hr
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