Try beta.chemspider
- 4 of 4 defined stereocentres
3-[3-(Acetoxymethyl)-2,5-di-O-acetyl-3-deoxy-beta-D-ribofuranosyl]-5-amino[1,3]thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione
O=C(O[C@@H]3[C@H](COC(=O)C)[C@H](O[C@H]3N1C\2=C(/SC1=O)C(=O)\N=C(/N/2)N)COC(=O)C)C
InChI=1S/C17H20N4O9S/c1-6(22)27-4-9-10(5-28-7(2)23)30-15(11(9)29-8(3)24)21-13-12(31-17(21)26)14(25)20-16(18)19-13/h9-11,15H,4-5H2,1-3H3,(H3,18,19,20,25)/t9-,10-,11-,15-/m1/s1
YFULSBXYGSKWHR-UYUMYWFVSA-N
CSID:9714567, http://www.chemspider.com/Chemical-Structure.9714567.html (accessed 07:52, Jul 27, 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) = -1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.53 (Adapted Stein & Brown method) Melting Pt (deg C): 300.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-016 (Modified Grain method) Subcooled liquid VP: 3.38E-013 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): 590.5 log Kow used: -1.11 (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 Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.878E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7850 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5558 (weeks-months) Biowin4 (Primary Survey Model) : 4.0600 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4933 Biowin6 (MITI Non-Linear Model): 0.0691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0655 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): 4.51E-011 Pa (3.38E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66E+004 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.5314 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 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 : 702.9 Log Koc: 2.847 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.319E-001 L/mol-sec Kb Half-Life at pH 8: 24.171 days Kb Half-Life at pH 7: 241.709 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.11 (estimated) Volatilization from Water: Henry LC: 2.88E-019 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.346E+015 hours (1.811E+014 days) Half-Life from Model Lake : 4.741E+016 hours (1.975E+015 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 2.41e-005 1.51 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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