Try beta.chemspider
[5-Hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]{4-[(4-methoxyphenoxy)methyl]phenyl}methanone
CC1=NN(C(C1)(C(F)(F)F)O)C(=O)c2ccc(cc2)COc3ccc(cc3)OC
InChI=1S/C20H19F3N2O4/c1-13-11-19(27,20(21,22)23)25(24-13)18(26)15-5-3-14(4-6-15)12-29-17-9-7-16(28-2)8-10-17/h3-10,27H,11-12H2,1-2H3
GBXUTHDPRUJKFH-UHFFFAOYSA-N
CSID:3952819, http://www.chemspider.com/Chemical-Structure.3952819.html (accessed 15:53, May 21, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.88 (Adapted Stein & Brown method) Melting Pt (deg C): 206.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-012 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 0.2497 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.311E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -12.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1126 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4554 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9849 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0380 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1920 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): 6.71E-008 Pa (5.03E-010 mm Hg) Log Koa (Koawin est ): 16.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.7 Octanol/air (Koa) model: 1.48E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6461 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.932 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 : 5550 Log Koc: 3.744 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 = 2.940 (BCF = 870.1) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.427E+010 hours (2.261E+009 days) Half-Life from Model Lake : 5.921E+011 hours (2.467E+010 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 7.99e-005 7.86 1000 Water 3.31 4.32e+003 1000 Soil 88 8.64e+003 1000 Sediment 8.7 3.89e+004 0 Persistence Time: 8.9e+003 hr
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