- 3 of 3 defined stereocentres
4'-Thiothymidine
Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI=1S/C10H14N2O4S/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
IVUDHNYLTWOARV-XLPZGREQSA-N
CSID:65305, http://www.chemspider.com/Chemical-Structure.65305.html (accessed 12:26, Nov 28, 2023)
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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.27 (Adapted Stein & Brown method) Melting Pt (deg C): 234.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-014 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 4165 log Kow used: -0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61370 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.323E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (KowWin est) Log Kaw used: -13.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9420 Biowin2 (Non-Linear Model) : 0.8287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9483 (weeks ) Biowin4 (Primary Survey Model) : 3.7340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3791 Biowin6 (MITI Non-Linear Model): 0.0693 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9728 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): 2.47E-010 Pa (1.85E-012 mm Hg) Log Koa (Koawin est ): 12.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+004 Octanol/air (Koa) model: 0.585 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.3552 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.318 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: -0.70 (estimated) Volatilization from Water: Henry LC: 2.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.59E+011 hours (1.913E+010 days) Half-Life from Model Lake : 5.007E+012 hours (2.086E+011 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 0.0317 2.38 1000 Water 39.7 360 1000 Soil 60.2 720 1000 Sediment 0.0728 3.24e+003 0 Persistence Time: 544 hr
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