Try beta.chemspider
2-[(3-Methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylate
Cc1cc(on1)NC(=O)COC(=O)c2nc(n(n2)c3cccc(c3)C(F)(F)F)c4ccccc4
InChI=1S/C22H16F3N5O4/c1-13-10-18(34-29-13)26-17(31)12-33-21(32)19-27-20(14-6-3-2-4-7-14)30(28-19)16-9-5-8-15(11-16)22(23,24)25/h2-11H,12H2,1H3,(H,26,31)
HHIKFUDZHXFXMX-UHFFFAOYSA-N
CSID:11779056, http://www.chemspider.com/Chemical-Structure.11779056.html (accessed 03:44, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.17 (Adapted Stein & Brown method) Melting Pt (deg C): 268.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-014 (Modified Grain method) Subcooled liquid VP: 2.32E-011 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): 2.453 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.252E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -17.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5698 Biowin2 (Non-Linear Model) : 0.4482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6776 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0053 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6418 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): 3.09E-009 Pa (2.32E-011 mm Hg) Log Koa (Koawin est ): 20.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 970 Octanol/air (Koa) model: 4.58E+007 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 = 156.5367 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 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 : 2.195E+006 Log Koc: 6.341 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.688 (BCF = 48.7) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 1.65E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.704E+015 hours (3.21E+014 days) Half-Life from Model Lake : 8.405E+016 hours (3.502E+015 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 2.37e-008 1.64 1000 Water 6.25 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.228 3.89e+004 0 Persistence Time: 6.77e+003 hr
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