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[5-(4-Ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](3-methoxyphenyl)methanone
CCc1ccc(cc1)C2(CC(=NN2C(=O)c3cccc(c3)OC)C(F)(F)F)O
InChI=1S/C20H19F3N2O3/c1-3-13-7-9-15(10-8-13)19(27)12-17(20(21,22)23)24-25(19)18(26)14-5-4-6-16(11-14)28-2/h4-11,27H,3,12H2,1-2H3
IMDRHJWBLIYNEF-UHFFFAOYSA-N
CSID:4329945, http://www.chemspider.com/Chemical-Structure.4329945.html (accessed 13:07, May 22, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.82 (Adapted Stein & Brown method) Melting Pt (deg C): 200.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-011 (Modified Grain method) Subcooled liquid VP: 1.17E-009 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): 0.1254 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.793E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -10.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0430 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4740 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8624 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1096 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4845 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): 1.56E-007 Pa (1.17E-009 mm Hg) Log Koa (Koawin est ): 15.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.2 Octanol/air (Koa) model: 2.29E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.7413 E-12 cm3/molecule-sec Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.502 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.404E+004 Log Koc: 4.147 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 = 3.299 (BCF = 1989) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 4.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.857E+009 hours (1.19E+008 days) Half-Life from Model Lake : 3.116E+010 hours (1.298E+009 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.000551 13 1000 Water 2.57 4.32e+003 1000 Soil 78.6 8.64e+003 1000 Sediment 18.9 3.89e+004 0 Persistence Time: 9.97e+003 hr
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