2-({4-[(2-Amino-4-pyridinyl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)nicotinamide
c1cc(c(nc1)Nc2ccc(c(c2)F)Oc3ccnc(c3)N)C(=O)Nc4ccc(cc4F)F
InChI=1S/C23H16F3N5O2/c24-13-3-5-19(17(25)10-13)31-23(32)16-2-1-8-29-22(16)30-14-4-6-20(18(26)11-14)33-15-7-9-28-21(27)12-15/h1-12H,(H2,27,28)(H,29,30)(H,31,32)
VPOULRXFJKYXDN-UHFFFAOYSA-N
CSID:17350350, http://www.chemspider.com/Chemical-Structure.17350350.html (accessed 20:33, Nov 30, 2023)
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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.96 (Adapted Stein & Brown method) Melting Pt (deg C): 271.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-014 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 0.6656 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.677E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -21.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.3319 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.1702 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5406 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0276 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): 2.05E-009 Pa (1.54E-011 mm Hg) Log Koa (Koawin est ): 25.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+003 Octanol/air (Koa) model: 9.75E+012 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 = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 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 : 2.816E+006 Log Koc: 6.450 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 = 2.312 (BCF = 205.3) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 5.01E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.483E+020 hours (1.035E+019 days) Half-Life from Model Lake : 2.709E+021 hours (1.129E+020 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 9.32e-013 1.28 1000 Water 4.15 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.4 3.89e+004 0 Persistence Time: 8.04e+003 hr
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