- 4 of 4 defined stereocentres
(1S)-1-(7-Amino-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol
CC(C)(C)C(=O)OCn1c2c(c(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)ncnc2N
InChI=1S/C16H23N5O6/c1-16(2,3)15(25)26-6-21-10-8(18-5-19-14(10)17)9(20-21)13-12(24)11(23)7(4-22)27-13/h5,7,11-13,22-24H,4,6H2,1-3H3,(H2,17,18,19)/t7-,11-,12-,13+/m1/s1
FVKGCRTUZKVURR-YAUNCSCZSA-N
CSID:447311, http://www.chemspider.com/Chemical-Structure.447311.html (accessed 23:04, Apr 19, 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) = -0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.80 (Adapted Stein & Brown method) Melting Pt (deg C): 250.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-016 (Modified Grain method) Subcooled liquid VP: 3.89E-014 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): 943.5 log Kow used: -0.80 (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 Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.340E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.80 (KowWin est) Log Kaw used: -22.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4513 Biowin2 (Non-Linear Model) : 0.1157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6207 (weeks-months) Biowin4 (Primary Survey Model) : 3.6432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4519 Biowin6 (MITI Non-Linear Model): 0.0453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4062 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): 5.19E-012 Pa (3.89E-014 mm Hg) Log Koa (Koawin est ): 21.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E+005 Octanol/air (Koa) model: 1.41E+009 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 = 240.3601 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.534 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]: Total Kb for pH > 8 at 25 deg C : 1.957E-002 L/mol-sec Kb Half-Life at pH 8: 1.123 years Kb Half-Life at pH 7: 11.225 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.80 (estimated) Volatilization from Water: Henry LC: 6.73E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.699E+021 hours (7.079E+019 days) Half-Life from Model Lake : 1.853E+022 hours (7.723E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 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 3.63e-010 1.07 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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