7-(4-{2-[(2-Methoxyethyl)amino]ethoxy}phenyl)-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
COCCNCCOc1ccc(cc1)n2cc(c3c2ncnc3N)c4cccc(c4)OC
InChI=1S/C24H27N5O3/c1-30-12-10-26-11-13-32-19-8-6-18(7-9-19)29-15-21(17-4-3-5-20(14-17)31-2)22-23(25)27-16-28-24(22)29/h3-9,14-16,26H,10-13H2,1-2H3,(H2,25,27,28)
QTVVTRCTOOWLSI-UHFFFAOYSA-N
CSID:8064757, http://www.chemspider.com/Chemical-Structure.8064757.html (accessed 13:10, Mar 28, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.44 (Adapted Stein & Brown method) Melting Pt (deg C): 267.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-014 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 53.3 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 892.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.586E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -22.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3777 Biowin2 (Non-Linear Model) : 0.0533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0057 (months ) Biowin4 (Primary Survey Model) : 3.3017 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0294 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1751 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): 3.24E-009 Pa (2.43E-011 mm Hg) Log Koa (Koawin est ): 25.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 926 Octanol/air (Koa) model: 7.78E+012 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 = 392.1983 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.636 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 : 1.626E+005 Log Koc: 5.211 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 = 1.607 (BCF = 40.43) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 7.72E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.579E+021 hours (6.579E+019 days) Half-Life from Model Lake : 1.723E+022 hours (7.178E+020 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 2.68e-013 0.654 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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