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1-Phenyl-3-(trifluoromethyl)-1H-pyrazole
c1ccc(cc1)n2ccc(n2)C(F)(F)F
InChI=1S/C10H7F3N2/c11-10(12,13)9-6-7-15(14-9)8-4-2-1-3-5-8/h1-7H
AKPVEJBNHMWPEC-UHFFFAOYSA-N
CSID:2056767, http://www.chemspider.com/Chemical-Structure.2056767.html (accessed 22:06, Jun 15, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.82 (Adapted Stein & Brown method) Melting Pt (deg C): 64.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00612 (Modified Grain method) Subcooled liquid VP: 0.0145 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): 158.2 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.080E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -5.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2542 Biowin2 (Non-Linear Model) : 0.0203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2393 (months ) Biowin4 (Primary Survey Model) : 3.2721 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1906 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3863 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): 1.93 Pa (0.0145 mm Hg) Log Koa (Koawin est ): 8.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-006 Octanol/air (Koa) model: 3.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.6E-005 Mackay model : 0.000124 Octanol/air (Koa) model: 0.00252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6234 E-12 cm3/molecule-sec Half-Life = 1.007 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.082 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2621 Log Koc: 3.419 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 = 1.445 (BCF = 27.86) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 1.17E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7291 hours (303.8 days) Half-Life from Model Lake : 7.966E+004 hours (3319 days) Removal In Wastewater Treatment: Total removal: 4.26 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.302 24.2 1000 Water 14.9 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.232 1.3e+004 0 Persistence Time: 1.85e+003 hr
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