- 4 of 4 defined stereocentres
9-(5-O-Pentanoyl-beta-D-arabinofuranosyl)-9H-purin-6-amine
CCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI=1S/C15H21N5O5/c1-2-3-4-9(21)24-5-8-11(22)12(23)15(25-8)20-7-19-10-13(16)17-6-18-14(10)20/h6-8,11-12,15,22-23H,2-5H2,1H3,(H2,16,17,18)/t8-,11-,12+,15-/m1/s1
UTXZRKUAJPWZOZ-UPSWMWPXSA-N
CSID:143162, http://www.chemspider.com/Chemical-Structure.143162.html (accessed 13:28, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.07 (Adapted Stein & Brown method) Melting Pt (deg C): 249.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-016 (Modified Grain method) Subcooled liquid VP: 1.86E-013 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): 1068 log Kow used: 0.88 (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 : 1.70E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.952E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -21.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5992 Biowin2 (Non-Linear Model) : 0.6988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0376 (weeks ) Biowin4 (Primary Survey Model) : 3.9796 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4409 Biowin6 (MITI Non-Linear Model): 0.0458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4120 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-011 Pa (1.86E-013 mm Hg) Log Koa (Koawin est ): 22.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E+005 Octanol/air (Koa) model: 2.68E+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 = 239.1264 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 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 : 1.365E-001 L/mol-sec Kb Half-Life at pH 8: 58.774 days Kb Half-Life at pH 7: 1.609 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.88 (estimated) Volatilization from Water: Henry LC: 1.7E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.456E+019 hours (2.69E+018 days) Half-Life from Model Lake : 7.043E+020 hours (2.934E+019 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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-009 1.07 1000 Water 35.5 360 1000 Soil 64.4 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 603 hr
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