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Methyl 4-[3-methyl-6-(4-pyridinyl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]benzoate
Cc1c2c(cc(nc2n(n1)c3ccc(cc3)C(=O)OC)c4ccncc4)C(F)(F)F
InChI=1S/C21H15F3N4O2/c1-12-18-16(21(22,23)24)11-17(13-7-9-25-10-8-13)26-19(18)28(27-12)15-5-3-14(4-6-15)20(29)30-2/h3-11H,1-2H3
PAJURTPXLYXABC-UHFFFAOYSA-N
CSID:21276075, http://www.chemspider.com/Chemical-Structure.21276075.html (accessed 09:19, May 20, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.22 (Adapted Stein & Brown method) Melting Pt (deg C): 221.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.58E-011 (Modified Grain method) Subcooled liquid VP: 9.47E-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): 1.215 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.385E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -15.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1051 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6261 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1201 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0365 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3388 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): 1.26E-006 Pa (9.47E-009 mm Hg) Log Koa (Koawin est ): 19.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38 Octanol/air (Koa) model: 4.4E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5974 E-12 cm3/molecule-sec Half-Life = 0.733 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.793 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.877E+005 Log Koc: 5.948 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.809E-002 L/mol-sec Kb Half-Life at pH 8: 210.612 days Kb Half-Life at pH 7: 5.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.298 (BCF = 198.5) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 1.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+014 hours (4.673E+012 days) Half-Life from Model Lake : 1.224E+015 hours (5.098E+013 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 2.48e-009 17.6 1000 Water 4.17 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.33 3.89e+004 0 Persistence Time: 8.02e+003 hr
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