Try beta.chemspider
- 4 of 4 defined stereocentres
9-(5,6-Dideoxy-beta-L-ribo-hex-5-ynofuranosyl)-9H-purin-6-amine
n2c1c(ncnc1n(c2)[C@H]3O[C@@H](C#C)[C@H](O)[C@@H]3O)N
InChI=1S/C11H11N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h1,3-5,7-8,11,17-18H,(H2,12,13,14)/t5-,7-,8-,11-/m0/s1
TUULTITVEOMAQD-RYVZHVEOSA-N
CSID:9589198, http://www.chemspider.com/Chemical-Structure.9589198.html (accessed 15:38, May 11, 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) = -1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.55 (Adapted Stein & Brown method) Melting Pt (deg C): 217.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-013 (Modified Grain method) Subcooled liquid VP: 2.99E-011 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): 1.195e+004 log Kow used: -1.26 (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 Propargyl Ethers Imidazoles Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.680E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.26 (KowWin est) Log Kaw used: -19.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3595 Biowin2 (Non-Linear Model) : 0.0218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7982 (weeks ) Biowin4 (Primary Survey Model) : 3.6116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1672 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5335 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): 3.99E-009 Pa (2.99E-011 mm Hg) Log Koa (Koawin est ): 18.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 753 Octanol/air (Koa) model: 6.59E+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 = 239.0604 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 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: -1.26 (estimated) Volatilization from Water: Henry LC: 5E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.893E+018 hours (7.886E+016 days) Half-Life from Model Lake : 2.065E+019 hours (8.603E+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 5.01e-010 1.07 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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