Try beta.chemspider
- 4 of 4 defined stereocentres
2'-Deoxy-2'-(trifluoromethyl)uridine
c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)C(F)(F)F
InChI=1S/C10H11F3N2O5/c11-10(12,13)6-7(18)4(3-16)20-8(6)15-2-1-5(17)14-9(15)19/h1-2,4,6-8,16,18H,3H2,(H,14,17,19)/t4-,6-,7-,8-/m1/s1
AKXNGNCUONECRN-XVFCMESISA-N
CSID:446496, http://www.chemspider.com/Chemical-Structure.446496.html (accessed 00:25, May 10, 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) = -0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.46 (Adapted Stein & Brown method) Melting Pt (deg C): 221.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-013 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 1276 log Kow used: -0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.482E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.36 (KowWin est) Log Kaw used: -14.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.122 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) : 0.3184 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8811 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): 1.92E-009 Pa (1.44E-011 mm Hg) Log Koa (Koawin est ): 14.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+003 Octanol/air (Koa) model: 32.5 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 = 67.4295 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.903 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: -0.36 (estimated) Volatilization from Water: Henry LC: 8.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.249E+013 hours (5.203E+011 days) Half-Life from Model Lake : 1.362E+014 hours (5.676E+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 0.000101 3.72 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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