- 4 of 4 defined stereocentres
5-Fluoro-5'-O-octanoyluridine
CCCCCCCC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c(=O)[nH]c2=O)F)O)O
InChI=1S/C17H25FN2O7/c1-2-3-4-5-6-7-12(21)26-9-11-13(22)14(23)16(27-11)20-8-10(18)15(24)19-17(20)25/h8,11,13-14,16,22-23H,2-7,9H2,1H3,(H,19,24,25)/t11-,13-,14-,16-/m1/s1
UPKOVIISKGPRGG-XKVFNRALSA-N
CSID:2339226, http://www.chemspider.com/Chemical-Structure.2339226.html (accessed 13:46, Apr 20, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.43 (Adapted Stein & Brown method) Melting Pt (deg C): 273.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.98E-018 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 80.42 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.800E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -17.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8154 Biowin2 (Non-Linear Model) : 0.9023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0907 (weeks ) Biowin4 (Primary Survey Model) : 4.0346 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6438 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8851 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.41E-013 Pa (3.31E-015 mm Hg) Log Koa (Koawin est ): 19.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8E+006 Octanol/air (Koa) model: 2.65E+006 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 = 78.0766 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.644 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.070000 E-17 cm3/molecule-sec Half-Life = 16.371 Days (at 7E11 mol/cm3) 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 = 0.790 (BCF = 6.164) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 1.93E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.979E+015 hours (2.491E+014 days) Half-Life from Model Lake : 6.522E+016 hours (2.718E+015 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 0.00193 3.26 1000 Water 23.6 360 1000 Soil 76.3 720 1000 Sediment 0.0776 3.24e+003 0 Persistence Time: 699 hr
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