Try beta.chemspider
2-[3,6-Dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[1-(1H-pyrazol-1-yl)-2-propanyl]acetamide
Cc1cc(c2c(nn(c2n1)CC(=O)NC(C)Cn3cccn3)C)C(F)(F)F
InChI=1S/C17H19F3N6O/c1-10-7-13(17(18,19)20)15-12(3)24-26(16(15)23-10)9-14(27)22-11(2)8-25-6-4-5-21-25/h4-7,11H,8-9H2,1-3H3,(H,22,27)
UACAXMXLVXVIFK-UHFFFAOYSA-N
CSID:12440775, http://www.chemspider.com/Chemical-Structure.12440775.html (accessed 23:16, Apr 25, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.13 (Adapted Stein & Brown method) Melting Pt (deg C): 218.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-010 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 25.02 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4157.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.180E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -14.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3655 Biowin2 (Non-Linear Model) : 0.0145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6417 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0929 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0763 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0505 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): 1.71E-006 Pa (1.28E-008 mm Hg) Log Koa (Koawin est ): 17.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76 Octanol/air (Koa) model: 3.49E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.1649 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.038E+004 Log Koc: 4.483 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 = 1.292 (BCF = 19.57) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 6.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.707E+013 hours (7.112E+011 days) Half-Life from Model Lake : 1.862E+014 hours (7.758E+012 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 1.83e-008 3.77 1000 Water 10.9 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 0.118 3.89e+004 0 Persistence Time: 5.05e+003 hr
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