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- 3 of 3 defined stereocentres
3'-Azido-3',5'-dideoxy-5',5'-difluorothymidine
FC(F)[C@H]2O[C@@H](N\1C(=O)NC(=O)/C(=C/1)C)C[C@@H]2/N=[N+]=[N-]
InChI=1S/C10H11F2N5O3/c1-4-3-17(10(19)14-9(4)18)6-2-5(15-16-13)7(20-6)8(11)12/h3,5-8H,2H2,1H3,(H,14,18,19)/t5-,6+,7-/m0/s1
ZMUWTPFBRLNVER-XVMARJQXSA-N
CSID:9034412, http://www.chemspider.com/Chemical-Structure.9034412.html (accessed 04:20, May 10, 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) = -5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.27 (Adapted Stein & Brown method) Melting Pt (deg C): 285.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-015 (Modified Grain method) Subcooled liquid VP: 2.44E-012 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): 1e+006 log Kow used: -5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 271.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.198E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.78 (KowWin est) Log Kaw used: -17.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2630 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5535 (weeks-months) Biowin4 (Primary Survey Model) : 3.4221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1054 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1795 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): 3.25E-010 Pa (2.44E-012 mm Hg) Log Koa (Koawin est ): 12.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E+003 Octanol/air (Koa) model: 0.265 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0959 E-12 cm3/molecule-sec Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.737 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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: -5.78 (estimated) Volatilization from Water: Henry LC: 3.76E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.644E+016 hours (1.102E+015 days) Half-Life from Model Lake : 2.884E+017 hours (1.202E+016 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 3.98e-007 6.81 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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