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- 1 of 1 defined stereocentres
N~2~-[(1S)-1-(5-Fluoro-2-pyrimidinyl)ethyl]-N~4~-(3-methoxy-1H-pyrazol-5-yl)-6-(4-morpholinyl)-2,4-pyrimidinediamine
C[C@@H](c1ncc(cn1)F)Nc2nc(cc(n2)N3CCOCC3)Nc4cc(n[nH]4)OC
InChI=1S/C18H22FN9O2/c1-11(17-20-9-12(19)10-21-17)22-18-24-13(23-14-8-16(29-2)27-26-14)7-15(25-18)28-3-5-30-6-4-28/h7-11H,3-6H2,1-2H3,(H3,22,23,24,25,26,27)/t11-/m0/s1
QVRNOZLSUAECTA-NSHDSACASA-N
CSID:17592752, http://www.chemspider.com/Chemical-Structure.17592752.html (accessed 17:57, May 17, 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): 578.30 (Adapted Stein & Brown method) Melting Pt (deg C): 249.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-013 (Modified Grain method) Subcooled liquid VP: 2.71E-010 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): 100.6 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1943.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.385E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -19.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1484 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2827 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8244 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6071 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8615 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): 3.61E-008 Pa (2.71E-010 mm Hg) Log Koa (Koawin est ): 19.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83 Octanol/air (Koa) model: 1.57E+007 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 = 293.8579 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.207 Min 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 : 272.5 Log Koc: 2.435 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: 4.69E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.544E+018 hours (1.06E+017 days) Half-Life from Model Lake : 2.776E+019 hours (1.157E+018 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 2.3e-011 0.874 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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