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2-Amino-9-(5-amino-5-deoxy-alpha-D-arabinofuranosyl)-6-oxo-6,7-dihydro-3H-purin-9-ium
c1[nH]c2c([n+]1[C@@H]3[C@H]([C@@H]([C@H](O3)CN)O)O)[nH]c(nc2=O)N
InChI=1S/C10H14N6O4/c11-1-3-5(17)6(18)9(20-3)16-2-13-4-7(16)14-10(12)15-8(4)19/h2-3,5-6,9,17-18H,1,11H2,(H3,12,14,15,19)/p+1/t3-,5-,6+,9+/m1/s1
JUWYSPSHBRXOGR-ICKFSKTQSA-O
CSID:5145629, http://www.chemspider.com/Chemical-Structure.5145629.html (accessed 12:53, Jun 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) = -13.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 744.03 (Adapted Stein & Brown method) Melting Pt (deg C): 326.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-022 (Modified Grain method) Subcooled liquid VP: 5.59E-019 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: -13.14 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.125E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -13.14 (KowWin est) Log Kaw used: -30.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7366 Biowin2 (Non-Linear Model) : 0.2502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9089 (weeks ) Biowin4 (Primary Survey Model) : 3.7315 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3288 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8072 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): 7.45E-017 Pa (5.59E-019 mm Hg) Log Koa (Koawin est ): 17.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E+010 Octanol/air (Koa) model: 1.1E+005 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 = 255.5753 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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: -13.14 (estimated) Volatilization from Water: Henry LC: 3.96E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.488E+029 hours (1.037E+028 days) Half-Life from Model Lake : 2.715E+030 hours (1.131E+029 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 4.01e-013 0.998 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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