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3-Chloro-5-methyl-2-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
Cc1cc(n2c(n1)c(c(n2)c3cnn(c3C(F)(F)F)C)Cl)C(F)(F)F
InChI=1S/C13H8ClF6N5/c1-5-3-7(12(15,16)17)25-11(22-5)8(14)9(23-25)6-4-21-24(2)10(6)13(18,19)20/h3-4H,1-2H3
OIVHYHWKCXXORS-UHFFFAOYSA-N
CSID:3046841, http://www.chemspider.com/Chemical-Structure.3046841.html (accessed 03:02, Jul 8, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.02 (Adapted Stein & Brown method) Melting Pt (deg C): 163.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-007 (Modified Grain method) Subcooled liquid VP: 1.1E-005 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): 0.9445 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.208E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -7.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6037 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0439 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5115 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2606 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2084 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): 0.00147 Pa (1.1E-005 mm Hg) Log Koa (Koawin est ): 11.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00205 Octanol/air (Koa) model: 0.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0688 Mackay model : 0.141 Octanol/air (Koa) model: 0.928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.2047 E-12 cm3/molecule-sec Half-Life = 0.703 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.442 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6232 Log Koc: 3.795 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 = 2.556 (BCF = 360) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 6.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.798E+006 hours (7.49E+004 days) Half-Life from Model Lake : 1.961E+007 hours (8.171E+005 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00113 16.9 1000 Water 3.85 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3 3.89e+004 0 Persistence Time: 8.26e+003 hr
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