Try beta.chemspider
5-Fluorodihydro-2,4(1H,3H)-pyrimidinedione
C1C(C(=O)NC(=O)N1)F
InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)
RAIRJKWTBBDDAR-UHFFFAOYSA-N
CSID:108825, http://www.chemspider.com/Chemical-Structure.108825.html (accessed 14:35, Jun 14, 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) = -0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.44 (Adapted Stein & Brown method) Melting Pt (deg C): 147.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-006 (Modified Grain method) Subcooled liquid VP: 6.32E-005 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): 1.089e+004 log Kow used: -0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3601.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.810E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.46 (KowWin est) Log Kaw used: -8.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6847 Biowin2 (Non-Linear Model) : 0.7564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9073 (weeks ) Biowin4 (Primary Survey Model) : 3.6572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3687 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7555 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): 0.00843 Pa (6.32E-005 mm Hg) Log Koa (Koawin est ): 7.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000356 Octanol/air (Koa) model: 1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0127 Mackay model : 0.0277 Octanol/air (Koa) model: 0.000799 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0394 E-12 cm3/molecule-sec Half-Life = 0.820 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.843 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.96 Log Koc: 0.998 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: -0.46 (estimated) Volatilization from Water: Henry LC: 2.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.235E+006 hours (1.348E+005 days) Half-Life from Model Lake : 3.529E+007 hours (1.471E+006 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 0.00496 19.7 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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