Try beta.chemspider
5-[3-(Benzyloxy)phenyl]-7-[3-(1-pyrrolidinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
C1CCN(C1)CC2CC(C2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=CC=C5)OCC6=CC=CC=C6
InChI=1S/C28H31N5O/c29-27-26-25(22-9-6-10-24(15-22)34-18-20-7-2-1-3-8-20)17-33(28(26)31-19-30-27)23-13-21(14-23)16-32-11-4-5-12-32/h1-3,6-10,15,17,19,21,23H,4-5,11-14,16,18H2,(H2,29,30,31)
LSFLAQVDISHMNB-UHFFFAOYSA-N
CSID:8000896, http://www.chemspider.com/Chemical-Structure.8000896.html (accessed 04:29, May 10, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.72 (Adapted Stein & Brown method) Melting Pt (deg C): 274.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-014 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.1137 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6026 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 : 7.00E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.553E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -16.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3526 Biowin2 (Non-Linear Model) : 0.0289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7709 (months ) Biowin4 (Primary Survey Model) : 2.8789 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4572 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7926 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): 1.36E-009 Pa (1.02E-011 mm Hg) Log Koa (Koawin est ): 22.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+003 Octanol/air (Koa) model: 8.18E+009 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 = 342.6924 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.472 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 : 3.506E+007 Log Koc: 7.545 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 = 3.901 (BCF = 7960) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.781E+015 hours (7.422E+013 days) Half-Life from Model Lake : 1.943E+016 hours (8.097E+014 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 3.09e-007 0.749 1000 Water 2.44 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 46.9 1.3e+004 0 Persistence Time: 5.19e+003 hr
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