- 3 of 3 defined stereocentres
3'-[2-Carboxy-5-(fluorosulfonyl)phenyl]-2',3'-dideoxyadenosine
c1cc(c(cc1S(=O)(=O)F)[C@H]2C[C@@H](O[C@@H]2CO)n3cnc4c3ncnc4N)C(=O)O
InChI=1S/C17H16FN5O6S/c18-30(27,28)8-1-2-9(17(25)26)10(3-8)11-4-13(29-12(11)5-24)23-7-22-14-15(19)20-6-21-16(14)23/h1-3,6-7,11-13,24H,4-5H2,(H,25,26)(H2,19,20,21)/t11-,12-,13-/m1/s1
VFBUFVROZIPIAW-JHJVBQTASA-N
CSID:2338862, http://www.chemspider.com/Chemical-Structure.2338862.html (accessed 16:07, Mar 28, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.21 (Adapted Stein & Brown method) Melting Pt (deg C): 311.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-020 (Modified Grain method) Subcooled liquid VP: 4.07E-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): 181.9 log Kow used: 1.16 (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-acid Acid Chloride/Halide-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.910E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -25.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3485 Biowin2 (Non-Linear Model) : 0.0119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2619 (weeks-months) Biowin4 (Primary Survey Model) : 3.1672 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0645 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1257 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): 5.43E-015 Pa (4.07E-017 mm Hg) Log Koa (Koawin est ): 26.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E+008 Octanol/air (Koa) model: 2.22E+014 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 = 228.6039 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 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: 1.16 (estimated) Volatilization from Water: Henry LC: 3.91E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.132E+024 hours (1.305E+023 days) Half-Life from Model Lake : 3.416E+025 hours (1.424E+024 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 2.61e-010 1.12 1000 Water 38.6 900 1000 Soil 61.3 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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