Try beta.chemspider
[5-Hydroxy-3-methyl-5-(trifluoromethyl)-2,5-dihydro-1H-pyrazol-1-yl][5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CC1=CC(N(N1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccccc4)(C(F)(F)F)O
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/h2-9,27,32H,1H3
AMJMHHFXKCKFFO-UHFFFAOYSA-N
CSID:4396817, http://www.chemspider.com/Chemical-Structure.4396817.html (accessed 17:12, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.77 (Adapted Stein & Brown method) Melting Pt (deg C): 227.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-013 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 4.792 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2787.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.532E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -16.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.506 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) : -0.7854 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1011 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): 2.45E-009 Pa (1.84E-011 mm Hg) Log Koa (Koawin est ): 19.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+003 Octanol/air (Koa) model: 7.87E+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 = 60.1391 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.134 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 3982 Log Koc: 3.600 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 = 1.506 (BCF = 32.04) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 5.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.264E+015 hours (9.434E+013 days) Half-Life from Model Lake : 2.47E+016 hours (1.029E+015 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 9.07e-008 3.63 1000 Water 7.9 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.157 3.89e+004 0 Persistence Time: 6.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight