Try beta.chemspider
1-(3-{[7-(4-Methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone
COc1ccc(cc1)n2cc(c3c2ncnc3NCCCN4CCCC4=O)c5ccccc5
InChI=1S/C26H27N5O2/c1-33-21-12-10-20(11-13-21)31-17-22(19-7-3-2-4-8-19)24-25(28-18-29-26(24)31)27-14-6-16-30-15-5-9-23(30)32/h2-4,7-8,10-13,17-18H,5-6,9,14-16H2,1H3,(H,27,28,29)
QSTQSWSEMARTOF-UHFFFAOYSA-N
CSID:2591461, http://www.chemspider.com/Chemical-Structure.2591461.html (accessed 04:59, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.97 (Adapted Stein & Brown method) Melting Pt (deg C): 284.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-015 (Modified Grain method) Subcooled liquid VP: 2.81E-012 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): 0.3627 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.007E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -21.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7737 Biowin2 (Non-Linear Model) : 0.8279 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9982 (months ) Biowin4 (Primary Survey Model) : 3.3898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1390 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0248 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): 3.75E-010 Pa (2.81E-012 mm Hg) Log Koa (Koawin est ): 26.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01E+003 Octanol/air (Koa) model: 2.52E+013 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 = 257.8200 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.870 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 : 2.933E+006 Log Koc: 6.467 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 = 2.606 (BCF = 403.9) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 4.64E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.651E+020 hours (1.105E+019 days) Half-Life from Model Lake : 2.892E+021 hours (1.205E+020 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 1.37e-011 0.996 1000 Water 8.08 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 3.01e+003 hr
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