Try beta.chemspider
- 4 of 4 defined stereocentres
5-Amino-3-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(=O)nc([nH]3)N)sc2=O)OC(=O)C)OC(=O)C
InChI=1S/C16H18N4O9S/c1-5(21)26-4-8-9(27-6(2)22)10(28-7(3)23)14(29-8)20-12-11(30-16(20)25)13(24)19-15(17)18-12/h8-10,14H,4H2,1-3H3,(H3,17,18,19,24)/t8-,9-,10-,14-/m1/s1
JCBNBPGERWWBNS-NZHONMPCSA-N
CSID:115248, http://www.chemspider.com/Chemical-Structure.115248.html (accessed 01:49, 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) = -1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.93 (Adapted Stein & Brown method) Melting Pt (deg C): 295.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.75E-016 (Modified Grain method) Subcooled liquid VP: 6.9E-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): 1902 log Kow used: -1.60 (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]: 2.066E-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) : 0.7916 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5868 (weeks-months) Biowin4 (Primary Survey Model) : 4.0802 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4856 Biowin6 (MITI Non-Linear Model): 0.0675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0395 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): 9.2E-011 Pa (6.9E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E+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 = 167.3883 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.767 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 : 381.1 Log Koc: 2.581 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.449E-001 L/mol-sec Kb Half-Life at pH 8: 18.033 days Kb Half-Life at pH 7: 180.328 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.60 (estimated) Volatilization from Water: Henry LC: 2.07E-019 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.961E+015 hours (2.484E+014 days) Half-Life from Model Lake : 6.503E+016 hours (2.71E+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 8.21e-006 1.52 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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