Try beta.chemspider
N-(5-Cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-{2-[3-(2-pyridinyl)-1,2-oxazol-5-yl]-1-pyrrolidinyl}-4-pyrimidinamine
Fc1c(nc(nc1)N4CCCC4c3onc(c2ncccc2)c3)Nc5nnc(c5)C6CC6
InChI=1S/C22H21FN8O/c23-14-12-25-22(27-21(14)26-20-11-16(28-29-20)13-6-7-13)31-9-3-5-18(31)19-10-17(30-32-19)15-4-1-2-8-24-15/h1-2,4,8,10-13,18H,3,5-7,9H2,(H2,25,26,27,28,29)
YNPHIXBXPDTPJI-UHFFFAOYSA-N
CSID:9639461, http://www.chemspider.com/Chemical-Structure.9639461.html (accessed 16:09, May 23, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.44 (Adapted Stein & Brown method) Melting Pt (deg C): 265.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.12E-014 (Modified Grain method) Subcooled liquid VP: 3.49E-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): 10.99 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.195E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -16.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8068 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1600 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7551 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6934 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1919 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): 4.65E-009 Pa (3.49E-011 mm Hg) Log Koa (Koawin est ): 18.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 645 Octanol/air (Koa) model: 1.75E+006 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 = 222.9644 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 1.092E+006 Log Koc: 6.038 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 = 1.328 (BCF = 21.27) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 1.46E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.33E+014 hours (3.471E+013 days) Half-Life from Model Lake : 9.087E+015 hours (3.786E+014 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 1.79e-007 1.15 1000 Water 10.4 4.32e+003 1000 Soil 89.5 8.64e+003 1000 Sediment 0.122 3.89e+004 0 Persistence Time: 5.21e+003 hr
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