Try beta.chemspider
[5-Hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl][5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CC1=NN(C(C1)(C(F)(F)F)O)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccccc4
InChI=1S/C19H13F6N5O2/c1-10-9-17(32,19(23,24)25)30(27-10)16(31)13-8-15-26-12(11-5-3-2-4-6-11)7-14(18(20,21)22)29(15)28-13/h2-8,32H,9H2,1H3
IXBONFUZSBFCIX-UHFFFAOYSA-N
CSID:3508903, http://www.chemspider.com/Chemical-Structure.3508903.html (accessed 16:50, Jul 7, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.49 (Adapted Stein & Brown method) Melting Pt (deg C): 222.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-013 (Modified Grain method) Subcooled liquid VP: 4.1E-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): 0.271 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.78E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.995E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -14.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5669 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9725 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4906 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3989 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1476 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): 5.47E-009 Pa (4.1E-011 mm Hg) Log Koa (Koawin est ): 18.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 549 Octanol/air (Koa) model: 1.46E+006 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 = 10.8243 E-12 cm3/molecule-sec Half-Life = 0.988 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.858 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 : 5300 Log Koc: 3.724 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 = 2.631 (BCF = 427.1) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 8.78E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.426E+013 hours (5.942E+011 days) Half-Life from Model Lake : 1.556E+014 hours (6.482E+012 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 4.52e-006 23.7 1000 Water 3.74 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 3.75 3.89e+004 0 Persistence Time: 8.4e+003 hr
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