- 4 of 4 defined stereocentres
7-(4-Acetoxybutoxy)-5-amino-3-(beta-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidin-2(3H)-one
O=C(OCCCCOc3nc(nc1c3SC(=O)N1[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N)C
InChI=1S/C16H22N4O8S/c1-7(22)26-4-2-3-5-27-13-11-12(18-15(17)19-13)20(16(25)29-11)14-10(24)9(23)8(6-21)28-14/h8-10,14,21,23-24H,2-6H2,1H3,(H2,17,18,19)/t8-,9-,10-,14-/m1/s1
FMOLWWQWFJBJDN-NZHONMPCSA-N
CSID:9836659, http://www.chemspider.com/Chemical-Structure.9836659.html (accessed 00:33, Apr 18, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.89 (Adapted Stein & Brown method) Melting Pt (deg C): 286.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-019 (Modified Grain method) Subcooled liquid VP: 9.05E-017 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): 211.7 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5915e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.077E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -18.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8233 Biowin2 (Non-Linear Model) : 0.9047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6196 (weeks-months) Biowin4 (Primary Survey Model) : 3.9967 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5515 Biowin6 (MITI Non-Linear Model): 0.0843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2574 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): 1.21E-014 Pa (9.05E-017 mm Hg) Log Koa (Koawin est ): 19.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E+008 Octanol/air (Koa) model: 3.45E+006 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 = 281.5646 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.351 Min 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]: Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec Kb Half-Life at pH 8: 78.232 days Kb Half-Life at pH 7: 2.142 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.475 (BCF = 0.335) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 2.4E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.061E+016 hours (2.109E+015 days) Half-Life from Model Lake : 5.521E+017 hours (2.301E+016 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00561 0.912 1000 Water 39.5 900 1000 Soil 60.4 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.03e+003 hr
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