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2-Oxo-2-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
c1ccc(cc1)C(=O)C(=O)Nc2nc([nH]n2)C(F)(F)F
InChI=1S/C11H7F3N4O2/c12-11(13,14)9-16-10(18-17-9)15-8(20)7(19)6-4-2-1-3-5-6/h1-5H,(H2,15,16,17,18,20)
DHJIVZWKRNUCJI-UHFFFAOYSA-N
CSID:1493864, http://www.chemspider.com/Chemical-Structure.1493864.html (accessed 02:01, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.93 (Adapted Stein & Brown method) Melting Pt (deg C): 194.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-009 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 609.4 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3689.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.497E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -12.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.939 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4301 Biowin2 (Non-Linear Model) : 0.0992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0260 (months ) Biowin4 (Primary Survey Model) : 3.3736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0865 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0092 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): 3.31E-005 Pa (2.48E-007 mm Hg) Log Koa (Koawin est ): 13.939 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0907 Octanol/air (Koa) model: 21.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.766 Mackay model : 0.879 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8775 E-12 cm3/molecule-sec Half-Life = 5.697 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 68.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 270.3 Log Koc: 2.432 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 = 0.558 (BCF = 3.618) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 1.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.225E+010 hours (3.427E+009 days) Half-Life from Model Lake : 8.973E+011 hours (3.739E+010 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 5.83e-007 137 1000 Water 31.7 1.44e+003 1000 Soil 68.2 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.58e+003 hr
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