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1-[4-(3-Amino-1-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CN1C2=NC=CC(=C2C(=N1)N)C3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F
InChI=1S/C21H17F3N6O/c1-30-19-17(18(25)29-30)16(9-10-26-19)12-5-7-14(8-6-12)27-20(31)28-15-4-2-3-13(11-15)21(22,23)24/h2-11H,1H3,(H2,25,29)(H2,27,28,31)
KROLCVQARUUHNV-UHFFFAOYSA-N
CSID:9721152, http://www.chemspider.com/Chemical-Structure.9721152.html (accessed 22:27, Jun 4, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.78 (Adapted Stein & Brown method) Melting Pt (deg C): 262.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-013 (Modified Grain method) Subcooled liquid VP: 4.91E-011 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): 1.985 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.477E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -17.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2096 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6090 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8498 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5794 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4756 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): 6.55E-009 Pa (4.91E-011 mm Hg) Log Koa (Koawin est ): 21.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 458 Octanol/air (Koa) model: 4.26E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.0661 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.105E+005 Log Koc: 5.786 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 = 2.026 (BCF = 106.3) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 4.89E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.472E+016 hours (1.03E+015 days) Half-Life from Model Lake : 2.697E+017 hours (1.124E+016 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 2.86e-009 1.08 1000 Water 4.72 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.574 3.89e+004 0 Persistence Time: 7.64e+003 hr
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