- 4 of 4 defined stereocentres
5'-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine
CCCCCOC(=O)Nc1c(cn(c(=O)n1)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O)F
InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
GAGWJHPBXLXJQN-UORFTKCHSA-N
CSID:54916, http://www.chemspider.com/Chemical-Structure.54916.html (accessed 19:39, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.85 (Adapted Stein & Brown method) Melting Pt (deg C): 209.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-012 (Modified Grain method) Subcooled liquid VP: 1.01E-010 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): 1821 log Kow used: 0.56 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.908E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -16.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7345 Biowin2 (Non-Linear Model) : 0.3930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9679 (weeks ) Biowin4 (Primary Survey Model) : 4.0411 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1952 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5557 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): 1.35E-008 Pa (1.01E-010 mm Hg) Log Koa (Koawin est ): 17.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 223 Octanol/air (Koa) model: 7.46E+004 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 = 82.7123 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.552 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 : 16.65 Log Koc: 1.221 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.56 (estimated) Volatilization from Water: Henry LC: 2.92E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.801E+015 hours (1.584E+014 days) Half-Life from Model Lake : 4.147E+016 hours (1.728E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.15e-008 3.08 1000 Water 37.2 360 1000 Soil 62.8 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 591 hr
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