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5-Fluoro-1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4(1H,3H)-pyrimidinedione
c1c(c(=O)[nH]c(=O)n1C2CC(CC2O)CO)F
InChI=1S/C10H13FN2O4/c11-6-3-13(10(17)12-9(6)16)7-1-5(4-14)2-8(7)15/h3,5,7-8,14-15H,1-2,4H2,(H,12,16,17)
QHTRUFIZOPJXNT-UHFFFAOYSA-N
CSID:291265, http://www.chemspider.com/Chemical-Structure.291265.html (accessed 14:34, 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) = -1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.41 (Adapted Stein & Brown method) Melting Pt (deg C): 220.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 8944 log Kow used: -1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.317E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.00 (KowWin est) Log Kaw used: -13.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9487 Biowin2 (Non-Linear Model) : 0.8552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9794 (weeks ) Biowin4 (Primary Survey Model) : 3.7543 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4576 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9324 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): 2.41E-009 Pa (1.81E-011 mm Hg) Log Koa (Koawin est ): 12.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 0.678 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5283 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.499 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.070000 E-17 cm3/molecule-sec Half-Life = 16.371 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: -1.00 (estimated) Volatilization from Water: Henry LC: 8.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.033E+012 hours (4.303E+010 days) Half-Life from Model Lake : 1.127E+013 hours (4.694E+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 0.00148 8.8 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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