Try beta.chemspider
9-[5-O-(3-Pyridinylcarbonyl)pentofuranosyl]-9H-purin-6-amine
c1cc(cnc1)C(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
InChI=1S/C16H16N6O5/c17-13-10-14(20-6-19-13)22(7-21-10)15-12(24)11(23)9(27-15)5-26-16(25)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,15,23-24H,5H2,(H2,17,19,20)
VGCXTXVOZXMMDR-UHFFFAOYSA-N
CSID:227666, http://www.chemspider.com/Chemical-Structure.227666.html (accessed 17:05, May 16, 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) = -0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.25 (Adapted Stein & Brown method) Melting Pt (deg C): 269.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-017 (Modified Grain method) Subcooled liquid VP: 7.17E-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): 418.3 log Kow used: -0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.733E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (KowWin est) Log Kaw used: -25.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3262 Biowin2 (Non-Linear Model) : 0.0503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4787 (weeks-months) Biowin4 (Primary Survey Model) : 3.6615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2292 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9907 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): 9.56E-013 Pa (7.17E-015 mm Hg) Log Koa (Koawin est ): 24.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E+006 Octanol/air (Koa) model: 1.53E+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 = 236.1607 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 Hrs 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec Kb Half-Life at pH 8: 97.540 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.32 (estimated) Volatilization from Water: Henry LC: 1.88E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.009E+023 hours (2.504E+022 days) Half-Life from Model Lake : 6.556E+024 hours (2.732E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.13e-012 1.09 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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