Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-pyrimidin-2-one
c1cn(c(=O)[nH]c1=O)[C@@H]2CC([C@@H](O2)CO)(F)F
InChI=1S/C9H10F2N2O4/c10-9(11)3-7(17-5(9)4-14)13-2-1-6(15)12-8(13)16/h1-2,5,7,14H,3-4H2,(H,12,15,16)/t5-,7-/m0/s1
ILYJQDXYIVBGBE-FSPLSTOPSA-N
CSID:444760, http://www.chemspider.com/Chemical-Structure.444760.html (accessed 03:33, Apr 26, 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) = -1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.85 (Adapted Stein & Brown method) Melting Pt (deg C): 201.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-011 (Modified Grain method) Subcooled liquid VP: 1.01E-009 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): 1.679e+004 log Kow used: -1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.704E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.35 (KowWin est) Log Kaw used: -13.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2568 Biowin2 (Non-Linear Model) : 0.0105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5899 (weeks-months) Biowin4 (Primary Survey Model) : 3.4559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3452 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2152 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-007 Pa (1.01E-009 mm Hg) Log Koa (Koawin est ): 12.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.3 Octanol/air (Koa) model: 0.321 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.8058 E-12 cm3/molecule-sec Half-Life = 0.677 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.121 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): 0.999 (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: -1.35 (estimated) Volatilization from Water: Henry LC: 8.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+012 hours (4.597E+010 days) Half-Life from Model Lake : 1.204E+013 hours (5.015E+011 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 1.37e-005 14.7 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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