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4-[4-(1H-Indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methoxyphenyl)-3,6-dihydro-1(2H)-pyridinecarboxamide
O=C(Nc1ccccc1OC)N2CCC(=C/C2)\c6cc3c(ncnc3Nc4cc5c(cc4)nnc5)n6
InChI=1S/C26H24N8O2/c1-36-23-5-3-2-4-21(23)32-26(35)34-10-8-16(9-11-34)22-13-19-24(27-15-28-25(19)31-22)30-18-6-7-20-17(12-18)14-29-33-20/h2-8,12-15H,9-11H2,1H3,(H,29,33)(H,32,35)(H2,27,28,30,31)
DKWGQORSPRVUJJ-UHFFFAOYSA-N
CSID:9859141, http://www.chemspider.com/Chemical-Structure.9859141.html (accessed 11:43, Apr 24, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 775.41 (Adapted Stein & Brown method) Melting Pt (deg C): 341.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-019 (Modified Grain method) Subcooled liquid VP: 1.53E-015 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): 0.03243 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.545E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -24.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4169 Biowin2 (Non-Linear Model) : 0.0301 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9442 (months ) Biowin4 (Primary Survey Model) : 3.1232 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5319 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7312 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): 2.04E-013 Pa (1.53E-015 mm Hg) Log Koa (Koawin est ): 28.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+007 Octanol/air (Koa) model: 1.88E+016 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 = 335.3174 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.967 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 3.164E+005 Log Koc: 5.500 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 = 2.328 (BCF = 212.9) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 2.71E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.736E+023 hours (1.973E+022 days) Half-Life from Model Lake : 5.166E+024 hours (2.153E+023 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 2.2e-011 0.221 1000 Water 8.58 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.17 1.3e+004 0 Persistence Time: 2.91e+003 hr
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