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4-{[2-(5-Chloro-2-fluorophenyl)-5-methoxy-4-pyrimidinyl]amino}-N-{2-[(2-hydroxypropyl)amino]ethyl}nicotinamide
CC(CNCCNC(=O)c1cnccc1Nc2c(cnc(n2)c3cc(ccc3F)Cl)OC)O
InChI=1S/C22H24ClFN6O3/c1-13(31)10-26-7-8-27-22(32)16-11-25-6-5-18(16)29-21-19(33-2)12-28-20(30-21)15-9-14(23)3-4-17(15)24/h3-6,9,11-13,26,31H,7-8,10H2,1-2H3,(H,27,32)(H,25,28,29,30)
RBWJHRYYFVUNCZ-UHFFFAOYSA-N
CSID:10125637, http://www.chemspider.com/Chemical-Structure.10125637.html (accessed 13:01, May 29, 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) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.82 (Adapted Stein & Brown method) Melting Pt (deg C): 290.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-018 (Modified Grain method) Subcooled liquid VP: 1.1E-015 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): 42.18 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.837E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -26.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2047 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2591 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1962 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1978 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): 1.47E-013 Pa (1.1E-015 mm Hg) Log Koa (Koawin est ): 26.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+007 Octanol/air (Koa) model: 1.45E+014 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 = 131.9740 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.973 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 : 3911 Log Koc: 3.592 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: 0.09 (estimated) Volatilization from Water: Henry LC: 5.1E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.502E+025 hours (1.042E+024 days) Half-Life from Model Lake : 2.729E+026 hours (1.137E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.8e-013 1.95 1000 Water 53 4.32e+003 1000 Soil 46.9 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
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