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- 4 of 4 defined stereocentres
9-(2,3,5-Tri-O-acetyl-alpha-D-xylofuranosyl)-9H-purin-6-amine
CC(=O)OC[C@@H]1[C@@H]([C@H]([C@H](O1)n2cnc3c2ncnc3N)OC(=O)C)OC(=O)C
InChI=1S/C16H19N5O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3,(H2,17,18,19)/t10-,12+,13-,16+/m1/s1
GCVZNVTXNUTBFB-HBCZOZSTSA-N
CSID:17540148, http://www.chemspider.com/Chemical-Structure.17540148.html (accessed 01:18, 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) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.84 (Adapted Stein & Brown method) Melting Pt (deg C): 234.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-011 (Modified Grain method) Subcooled liquid VP: 1.86E-009 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): 112.6 log Kow used: 0.19 (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 : 3.07E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.780E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -20.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5017 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6069 (weeks-months) Biowin4 (Primary Survey Model) : 3.8490 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5337 Biowin6 (MITI Non-Linear Model): 0.0682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5708 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): 2.48E-007 Pa (1.86E-009 mm Hg) Log Koa (Koawin est ): 21.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.1 Octanol/air (Koa) model: 3.03E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.7496 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.99 Log Koc: 1.869 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.568E-001 L/mol-sec Kb Half-Life at pH 8: 22.481 days Kb Half-Life at pH 7: 224.808 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.19 (estimated) Volatilization from Water: Henry LC: 3.07E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.782E+019 hours (1.576E+018 days) Half-Life from Model Lake : 4.126E+020 hours (1.719E+019 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 3.15e-013 1.12 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
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