- 4 of 4 defined stereocentres
2-Amino-9-(beta-D-ribofuranosyl)-9H-purine-6-sulfonamide
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)nc(nc2S(=O)(=O)N)N
InChI=1S/C10H14N6O6S/c11-10-14-7-4(8(15-10)23(12,20)21)13-2-16(7)9-6(19)5(18)3(1-17)22-9/h2-3,5-6,9,17-19H,1H2,(H2,11,14,15)(H2,12,20,21)/t3-,5-,6-,9-/m1/s1
MJTPWFJOPBGTTM-UUOKFMHZSA-N
CSID:114957, http://www.chemspider.com/Chemical-Structure.114957.html (accessed 11:54, Sep 27, 2023)
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) = -3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.30 (Adapted Stein & Brown method) Melting Pt (deg C): 282.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-019 (Modified Grain method) Subcooled liquid VP: 1.65E-016 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): 1.579e+005 log Kow used: -3.15 (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 : 1.20E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.695E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.15 (KowWin est) Log Kaw used: -19.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4778 Biowin2 (Non-Linear Model) : 0.0200 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7701 (weeks ) Biowin4 (Primary Survey Model) : 3.6183 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1164 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7877 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): 2.2E-014 Pa (1.65E-016 mm Hg) Log Koa (Koawin est ): 16.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+008 Octanol/air (Koa) model: 3.54E+003 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 = 111.5624 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.150 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: -3.15 (estimated) Volatilization from Water: Henry LC: 1.2E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.08E+017 hours (3.783E+016 days) Half-Life from Model Lake : 9.905E+018 hours (4.127E+017 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 0.000309 2.3 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 579 hr
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