Try beta.chemspider
- 5 of 5 defined stereocentres
9-(6-Deoxy-beta-D-allofuranosyl)-3,9-dihydro-6H-purine-6-thione
C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2[nH]cnc3=S)O)O)O
InChI=1S/C11H14N4O4S/c1-4(16)8-6(17)7(18)11(19-8)15-3-14-5-9(15)12-2-13-10(5)20/h2-4,6-8,11,16-18H,1H3,(H,12,13,20)/t4-,6+,7-,8-,11-/m1/s1
LMTPULIBTJWSQT-RWONEVQGSA-N
CSID:2299084, http://www.chemspider.com/Chemical-Structure.2299084.html (accessed 12:15, Apr 26, 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.57 (Adapted Stein & Brown method) Melting Pt (deg C): 275.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-019 (Modified Grain method) Subcooled liquid VP: 5.31E-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): 6162 log Kow used: 0.36 (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: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.784E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -17.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5006 Biowin2 (Non-Linear Model) : 0.0388 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8762 (weeks ) Biowin4 (Primary Survey Model) : 3.6876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1720 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5557 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): 7.08E-014 Pa (5.31E-016 mm Hg) Log Koa (Koawin est ): 17.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.24E+007 Octanol/air (Koa) model: 1.45E+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 = 131.6598 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 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: 0.36 (estimated) Volatilization from Water: Henry LC: 9.49E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.066E+016 hours (4.44E+014 days) Half-Life from Model Lake : 1.162E+017 hours (4.844E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00699 1.95 1000 Water 38 360 1000 Soil 61.9 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 577 hr
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