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5-Fluoro-2-(4-morpholinyl)-N-(2-pyridinyl)-4-pyrimidinamine
c1ccnc(c1)Nc2c(cnc(n2)N3CCOCC3)F
InChI=1S/C13H14FN5O/c14-10-9-16-13(19-5-7-20-8-6-19)18-12(10)17-11-3-1-2-4-15-11/h1-4,9H,5-8H2,(H,15,16,17,18)
TWHVXOGBIYMNOH-UHFFFAOYSA-N
CSID:483418, http://www.chemspider.com/Chemical-Structure.483418.html (accessed 09:26, Apr 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.22 (Adapted Stein & Brown method) Melting Pt (deg C): 160.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-007 (Modified Grain method) Subcooled liquid VP: 1.52E-005 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): 1349 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23939 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.643E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -10.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1344 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5713 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0392 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2440 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0900 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): 0.00203 Pa (1.52E-005 mm Hg) Log Koa (Koawin est ): 12.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00148 Octanol/air (Koa) model: 0.348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0508 Mackay model : 0.106 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.4022 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.241 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 392.3 Log Koc: 2.594 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 = 0.293 (BCF = 1.964) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 3.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.891E+009 hours (1.205E+008 days) Half-Life from Model Lake : 3.154E+010 hours (1.314E+009 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.62e-006 2.48 1000 Water 42.2 4.32e+003 1000 Soil 57.7 8.64e+003 1000 Sediment 0.0999 3.89e+004 0 Persistence Time: 1.87e+003 hr
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