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- 3 of 3 defined stereocentres
3'-Azido-5'-O-(6-carboxyhexanoyl)-3'-deoxythymidine
O=C(O)CCCCCC(=O)OC[C@H]2O[C@@H](N\1C(=O)NC(=O)/C(=C/1)C)C[C@@H]2\N=[N+]=[N-]
InChI=1S/C17H23N5O7/c1-10-8-22(17(27)19-16(10)26)13-7-11(20-21-18)12(29-13)9-28-15(25)6-4-2-3-5-14(23)24/h8,11-13H,2-7,9H2,1H3,(H,23,24)(H,19,26,27)/t11-,12+,13+/m0/s1
PWAGDRCESDOFCV-YNEHKIRRSA-N
CSID:8085072, http://www.chemspider.com/Chemical-Structure.8085072.html (accessed 22:57, May 21, 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) = -4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 839.23 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-021 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 6.335e+005 log Kow used: -4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.631 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.543E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.83 (KowWin est) Log Kaw used: -25.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4517 Biowin2 (Non-Linear Model) : 0.1786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7884 (weeks ) Biowin4 (Primary Survey Model) : 3.8604 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3684 Biowin6 (MITI Non-Linear Model): 0.0423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5009 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): 3.64E-015 Pa (2.73E-017 mm Hg) Log Koa (Koawin est ): 20.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E+008 Octanol/air (Koa) model: 1.7E+008 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 = 80.6356 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.592 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]: 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: -4.83 (estimated) Volatilization from Water: Henry LC: 5.22E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.272E+024 hours (9.468E+022 days) Half-Life from Model Lake : 2.479E+025 hours (1.033E+024 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 1.27e-009 2.81 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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