Try beta.chemspider
- 3 of 3 defined stereocentres
3'-Deoxy-5-(trifluoromethyl)uridine
FC(F)(F)C=1C(=O)NC(=O)N(C=1)[C@@H]2O[C@@H](C[C@H]2O)CO
InChI=1S/C10H11F3N2O5/c11-10(12,13)5-2-15(9(19)14-7(5)18)8-6(17)1-4(3-16)20-8/h2,4,6,8,16-17H,1,3H2,(H,14,18,19)/t4-,6+,8+/m0/s1
CSLWEKZOADIDHQ-CVTKMRTPSA-N
CSID:8076458, http://www.chemspider.com/Chemical-Structure.8076458.html (accessed 15:20, Apr 28, 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) = -0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.82 (Adapted Stein & Brown method) Melting Pt (deg C): 222.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.27E-014 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 1446 log Kow used: -0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0397e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.499E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.42 (KowWin est) Log Kaw used: -14.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0562 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3429 (weeks-months) Biowin4 (Primary Survey Model) : 3.3951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3195 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7952 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): 1.61E-009 Pa (1.21E-011 mm Hg) Log Koa (Koawin est ): 13.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+003 Octanol/air (Koa) model: 23.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.3017 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.705 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: -0.42 (estimated) Volatilization from Water: Henry LC: 9.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+013 hours (4.406E+011 days) Half-Life from Model Lake : 1.153E+014 hours (4.806E+012 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 0.000143 3.34 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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