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1-Benzyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate
Cc1ccc(cc1)S(=O)(=O)Oc2cc(c3cnn(c3n2)Cc4ccccc4)C(F)(F)F
InChI=1S/C21H16F3N3O3S/c1-14-7-9-16(10-8-14)31(28,29)30-19-11-18(21(22,23)24)17-12-25-27(20(17)26-19)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
QQNJTFULGPLYTF-UHFFFAOYSA-N
CSID:10826461, http://www.chemspider.com/Chemical-Structure.10826461.html (accessed 01:45, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.14 (Adapted Stein & Brown method) Melting Pt (deg C): 235.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.83E-012 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 0.09989 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.204E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -10.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1969 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6446 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8642 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4907 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3746 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): 2.17E-007 Pa (1.63E-009 mm Hg) Log Koa (Koawin est ): 15.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.8 Octanol/air (Koa) model: 1.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.3958 E-12 cm3/molecule-sec Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.863 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 : 3.455E+006 Log Koc: 6.538 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 = 3.078 (BCF = 1196) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 4.31E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.873E+009 hours (1.197E+008 days) Half-Life from Model Lake : 3.135E+010 hours (1.306E+009 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.000536 9.72 1000 Water 3.06 4.32e+003 1000 Soil 84.8 8.64e+003 1000 Sediment 12.2 3.89e+004 0 Persistence Time: 9.21e+003 hr
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