Methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl}methylcarbamate
CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC
InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
WXXSNCNJFUAIDG-UHFFFAOYSA-N
CSID:9479719, http://www.chemspider.com/Chemical-Structure.9479719.html (accessed 10:14, Dec 4, 2023)
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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.57 (Adapted Stein & Brown method) Melting Pt (deg C): 267.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-014 (Modified Grain method) Subcooled liquid VP: 2.41E-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): 284.4 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.010E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -22.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6515 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5421 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2286 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8834 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5540 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): 3.21E-009 Pa (2.41E-011 mm Hg) Log Koa (Koawin est ): 23.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 934 Octanol/air (Koa) model: 1.65E+011 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 = 265.1475 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.045 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 : 4.902E+004 Log Koc: 4.690 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.737E-018 L/mol-sec Kb Half-Life at pH 8: 1.264E+016 years Kb Half-Life at pH 7: 1.264E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.105 (BCF = 1.273) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 4.09E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.942E+021 hours (1.226E+020 days) Half-Life from Model Lake : 3.21E+022 hours (1.337E+021 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.23e-013 0.968 1000 Water 46.4 4.32e+003 1000 Soil 53.5 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.72e+003 hr
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