- 4 of 4 defined stereocentres
2',3'-Di-O-acetyl-5'-deoxy-5-fluorocytidine
C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c(nc2=O)N)F)OC(=O)C)OC(=O)C
InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
NWJBWNIUGNXJGO-RPULLILYSA-N
CSID:9984300, http://www.chemspider.com/Chemical-Structure.9984300.html (accessed 12:22, Mar 29, 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) = -0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.72 (Adapted Stein & Brown method) Melting Pt (deg C): 150.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-007 (Modified Grain method) Subcooled liquid VP: 5.1E-006 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): 835.3 log Kow used: -0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.395E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.37 (KowWin est) Log Kaw used: -14.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5918 Biowin2 (Non-Linear Model) : 0.9553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7432 (weeks-months) Biowin4 (Primary Survey Model) : 3.8208 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4960 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7681 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): 0.00068 Pa (5.1E-006 mm Hg) Log Koa (Koawin est ): 14.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00441 Octanol/air (Koa) model: 73.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.137 Mackay model : 0.261 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.7221 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.953 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): 0.199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 114.5 Log Koc: 2.059 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.363E-002 L/mol-sec Kb Half-Life at pH 8: 85.678 days Kb Half-Life at pH 7: 2.346 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.37 (estimated) Volatilization from Water: Henry LC: 3.48E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.053E+013 hours (1.272E+012 days) Half-Life from Model Lake : 3.331E+014 hours (1.388E+013 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 5.8e-010 3.87 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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