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- 3 of 3 defined stereocentres
3'-Azido-3'-deoxy-5'-O-octanoylthymidine
CCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)n2cc(c(=O)[nH]c2=O)C)N=[N+]=[N-]
InChI=1S/C18H27N5O5/c1-3-4-5-6-7-8-16(24)27-11-14-13(21-22-19)9-15(28-14)23-10-12(2)17(25)20-18(23)26/h10,13-15H,3-9,11H2,1-2H3,(H,20,25,26)/t13-,14+,15+/m0/s1
BZEPXKPTNQMXFG-RRFJBIMHSA-N
CSID:398499, http://www.chemspider.com/Chemical-Structure.398499.html (accessed 08:02, May 13, 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) = -3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 779.99 (Adapted Stein & Brown method) Melting Pt (deg C): 343.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-019 (Modified Grain method) Subcooled liquid VP: 1.15E-015 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): 2.661e+004 log Kow used: -3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.305E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.10 (KowWin est) Log Kaw used: -20.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4950 Biowin2 (Non-Linear Model) : 0.4753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7574 (weeks ) Biowin4 (Primary Survey Model) : 3.7669 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2846 Biowin6 (MITI Non-Linear Model): 0.0340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0571 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): 1.53E-013 Pa (1.15E-015 mm Hg) Log Koa (Koawin est ): 17.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+007 Octanol/air (Koa) model: 3.85E+004 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 = 81.9831 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.566 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 : 12.45 Log Koc: 1.095 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.365E-001 L/mol-sec Kb Half-Life at pH 8: 58.774 days Kb Half-Life at pH 7: 1.609 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.10 (estimated) Volatilization from Water: Henry LC: 1.24E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.378E+018 hours (3.907E+017 days) Half-Life from Model Lake : 1.023E+020 hours (4.263E+018 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 6.86e-006 2.77 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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