- 4 of 4 defined stereocentres
5'-Deoxy-5',5'-difluorouridine
FC(F)[C@H]2O[C@@H](N\1C(=O)NC(=O)/C=C/1)[C@H](O)[C@@H]2O
InChI=1S/C9H10F2N2O5/c10-7(11)6-4(15)5(16)8(18-6)13-2-1-3(14)12-9(13)17/h1-2,4-8,15-16H,(H,12,14,17)/t4-,5+,6-,8+/m0/s1
OIVRSIOWMZKOHZ-SKHQTKALSA-N
CSID:8013869, http://www.chemspider.com/Chemical-Structure.8013869.html (accessed 02:05, 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) = -1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.56 (Adapted Stein & Brown method) Melting Pt (deg C): 216.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-013 (Modified Grain method) Subcooled liquid VP: 3.45E-011 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): 2.471e+004 log Kow used: -1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7205e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.460E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.65 (KowWin est) Log Kaw used: -14.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5919 Biowin2 (Non-Linear Model) : 0.1260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9266 (weeks ) Biowin4 (Primary Survey Model) : 3.7157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2962 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6893 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): 4.6E-009 Pa (3.45E-011 mm Hg) Log Koa (Koawin est ): 13.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 652 Octanol/air (Koa) model: 4.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1251 E-12 cm3/molecule-sec Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.913 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 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]: 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: -1.65 (estimated) Volatilization from Water: Henry LC: 3.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.11E+013 hours (1.296E+012 days) Half-Life from Model Lake : 3.393E+014 hours (1.414E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.64e-005 9.25 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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