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1-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3-(2-fluoroethyl)urea
c1c(c(=O)[nH]c(=O)[nH]1)NC(=O)NCCF
InChI=1S/C7H9FN4O3/c8-1-2-9-6(14)11-4-3-10-7(15)12-5(4)13/h3H,1-2H2,(H2,9,11,14)(H2,10,12,13,15)
KAQCOXNVEAPFTE-UHFFFAOYSA-N
CSID:234455, http://www.chemspider.com/Chemical-Structure.234455.html (accessed 16:07, May 4, 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) = -1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.38 (Adapted Stein & Brown method) Melting Pt (deg C): 211.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-010 (Modified Grain method) Subcooled liquid VP: 3.02E-008 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): 1.492e+004 log Kow used: -1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.948E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.09 (KowWin est) Log Kaw used: -17.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6446 Biowin2 (Non-Linear Model) : 0.4848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7215 (weeks-months) Biowin4 (Primary Survey Model) : 3.5359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1914 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8145 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): 4.03E-006 Pa (3.02E-008 mm Hg) Log Koa (Koawin est ): 16.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.745 Octanol/air (Koa) model: 3.39E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3933 E-12 cm3/molecule-sec Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.830 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): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.6 Log Koc: 1.314 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: -1.09 (estimated) Volatilization from Water: Henry LC: 1.44E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.978E+015 hours (2.491E+014 days) Half-Life from Model Lake : 6.521E+016 hours (2.717E+015 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 8.47e-011 14.2 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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