- 4 of 4 defined stereocentres
(2R,3R,4S,5R)-2-(6-amino-2-azido-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=[N+]=[N-])N
InChI=1S/C10H12N8O4/c11-7-4-8(15-10(14-7)16-17-12)18(2-13-4)9-6(21)5(20)3(1-19)22-9/h2-3,5-6,9,19-21H,1H2,(H2,11,14,15)/t3-,5-,6-,9-/m1/s1
BSZZPOARGMTJKQ-UUOKFMHZSA-N
CSID:445951, http://www.chemspider.com/Chemical-Structure.445951.html (accessed 15:44, Mar 29, 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) = -7.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.46 (Adapted Stein & Brown method) Melting Pt (deg C): 330.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-023 (Modified Grain method) Subcooled liquid VP: 4.9E-020 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): 1e+006 log Kow used: -7.73 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.040E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.73 (KowWin est) Log Kaw used: -28.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4954 Biowin2 (Non-Linear Model) : 0.0334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8520 (weeks ) Biowin4 (Primary Survey Model) : 3.6718 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2174 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3500 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): 6.53E-018 Pa (4.9E-020 mm Hg) Log Koa (Koawin est ): 21.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59E+011 Octanol/air (Koa) model: 2.79E+008 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 = 118.6614 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.082 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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -7.73 (estimated) Volatilization from Water: Henry LC: 4.01E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.568E+027 hours (1.07E+026 days) Half-Life from Model Lake : 2.801E+028 hours (1.167E+027 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.73e-010 2.16 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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