Try beta.chemspider
- 1 of 1 defined stereocentres
[(2R)-1-(2-{[4-({3-Fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)-2-pyrrolidinyl]methanol
Fc2c(Oc1ccc(nc1)C)ccc(c2)Nc5ncnc4c5c(OCCN3[C@H](CCC3)CO)nn4
InChI=1S/C24H26FN7O3/c1-15-4-6-18(12-26-15)35-20-7-5-16(11-19(20)25)29-22-21-23(28-14-27-22)30-31-24(21)34-10-9-32-8-2-3-17(32)13-33/h4-7,11-12,14,17,33H,2-3,8-10,13H2,1H3,(H2,27,28,29,30,31)/t17-/m1/s1
OSMVPTKPTNEKJH-QGZVFWFLSA-N
CSID:9887429, http://www.chemspider.com/Chemical-Structure.9887429.html (accessed 21:15, Jul 1, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.01 (Adapted Stein & Brown method) Melting Pt (deg C): 295.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-019 (Modified Grain method) Subcooled liquid VP: 5.18E-016 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): 102.8 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3541.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.112E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -25.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4071 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0975 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9694 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1026 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6691 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): 6.91E-014 Pa (5.18E-016 mm Hg) Log Koa (Koawin est ): 27.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+007 Octanol/air (Koa) model: 6.1E+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 = 518.2668 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.859 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 : 6784 Log Koc: 3.831 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 = 0.437 (BCF = 2.736) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 2.06E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.224E+023 hours (2.593E+022 days) Half-Life from Model Lake : 6.79E+024 hours (2.829E+023 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 2.63e-011 0.495 1000 Water 15.6 4.32e+003 1000 Soil 84.3 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 4.03e+003 hr
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