Try beta.chemspider
[3-Cyclopropyl-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
COc1ccccc1c2cc(c3c(nn(c3n2)CC(=O)O)C4CC4)C(F)(F)F
InChI=1S/C19H16F3N3O3/c1-28-14-5-3-2-4-11(14)13-8-12(19(20,21)22)16-17(10-6-7-10)24-25(9-15(26)27)18(16)23-13/h2-5,8,10H,6-7,9H2,1H3,(H,26,27)
VYFSGDUECAWLFX-UHFFFAOYSA-N
CSID:12566910, http://www.chemspider.com/Chemical-Structure.12566910.html (accessed 03:31, Apr 30, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.09 (Adapted Stein & Brown method) Melting Pt (deg C): 219.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-011 (Modified Grain method) Subcooled liquid VP: 1.14E-008 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): 10.5 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.649E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -12.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3001 Biowin2 (Non-Linear Model) : 0.0086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0530 (months ) Biowin4 (Primary Survey Model) : 3.4029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0970 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3487 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): 1.52E-006 Pa (1.14E-008 mm Hg) Log Koa (Koawin est ): 16.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97 Octanol/air (Koa) model: 6.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.3463 E-12 cm3/molecule-sec Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.374 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.144E+004 Log Koc: 4.331 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 = 0.500 (BCF = 3.162) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 2.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.578E+011 hours (1.908E+010 days) Half-Life from Model Lake : 4.994E+012 hours (2.081E+011 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 1.4e-006 8.75 1000 Water 9.38 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.643 1.3e+004 0 Persistence Time: 2.81e+003 hr
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