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- 3 of 3 defined stereocentres
2',3'-Dideoxy-3'-fluoro-5-(1-piperidinylmethyl)uridine
c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)F)CN3CCCCC3
InChI=1S/C15H22FN3O4/c16-11-6-13(23-12(11)9-20)19-8-10(14(21)17-15(19)22)7-18-4-2-1-3-5-18/h8,11-13,20H,1-7,9H2,(H,17,21,22)/t11-,12+,13+/m0/s1
OWOCFDGFNANUGM-YNEHKIRRSA-N
CSID:400213, http://www.chemspider.com/Chemical-Structure.400213.html (accessed 00:49, Apr 25, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.55 (Adapted Stein & Brown method) Melting Pt (deg C): 246.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-015 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 547.8 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39799 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.609E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -16.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1978 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3723 (weeks-months) Biowin4 (Primary Survey Model) : 3.2071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0941 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9865 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): 1.53E-010 Pa (1.15E-012 mm Hg) Log Koa (Koawin est ): 16.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+004 Octanol/air (Koa) model: 1.29E+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 = 131.6866 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 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 : 20.14 Log Koc: 1.304 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: -0.14 (estimated) Volatilization from Water: Henry LC: 3.37E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.143E+015 hours (1.31E+014 days) Half-Life from Model Lake : 3.429E+016 hours (1.429E+015 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 6e-006 1.8 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 979 hr
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