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- 3 of 3 defined stereocentres
5'-Deoxy-5'-{[(4-nitrophenyl)sulfonyl]amino}thymidine
Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CNS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])O
InChI=1S/C16H18N4O8S/c1-9-8-19(16(23)18-15(9)22)14-6-12(21)13(28-14)7-17-29(26,27)11-4-2-10(3-5-11)20(24)25/h2-5,8,12-14,17,21H,6-7H2,1H3,(H,18,22,23)/t12-,13+,14+/m0/s1
FFVYTBBWRRJRGN-BFHYXJOUSA-N
CSID:4438606, http://www.chemspider.com/Chemical-Structure.4438606.html (accessed 23:17, Apr 30, 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) = -0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.29 (Adapted Stein & Brown method) Melting Pt (deg C): 320.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-021 (Modified Grain method) Subcooled liquid VP: 9.77E-018 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): 213 log Kow used: -0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3020.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.214E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.83 (KowWin est) Log Kaw used: -21.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0509 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2386 (months ) Biowin4 (Primary Survey Model) : 3.2439 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4354 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0130 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): 1.3E-015 Pa (9.77E-018 mm Hg) Log Koa (Koawin est ): 20.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E+009 Octanol/air (Koa) model: 5.42E+007 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 = 88.3928 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.452 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 : 22.4 Log Koc: 1.350 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: -0.83 (estimated) Volatilization from Water: Henry LC: 1.64E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.372E+019 hours (3.072E+018 days) Half-Life from Model Lake : 8.042E+020 hours (3.351E+019 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 4.49e-005 2.59 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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