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3-(2-Fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid
c1ccc(c(c1)n2c(=O)c(c[nH]c2=O)C(=O)O)F
InChI=1S/C11H7FN2O4/c12-7-3-1-2-4-8(7)14-9(15)6(10(16)17)5-13-11(14)18/h1-5H,(H,13,18)(H,16,17)
RAFOVQFSBFYBRR-UHFFFAOYSA-N
CSID:1604796, http://www.chemspider.com/Chemical-Structure.1604796.html (accessed 11:18, Jul 7, 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) = -0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.46 (Adapted Stein & Brown method) Melting Pt (deg C): 211.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-010 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 4354 log Kow used: -0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.518E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.67 (KowWin est) Log Kaw used: -13.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1089 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6040 (weeks-months) Biowin4 (Primary Survey Model) : 3.8858 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2054 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5676 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): 4.24E-006 Pa (3.18E-008 mm Hg) Log Koa (Koawin est ): 12.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.708 Octanol/air (Koa) model: 0.526 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.0982 E-12 cm3/molecule-sec Half-Life = 0.884 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.609 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): 0.972 (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: -0.67 (estimated) Volatilization from Water: Henry LC: 2.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.795E+011 hours (1.581E+010 days) Half-Life from Model Lake : 4.14E+012 hours (1.725E+011 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 1.36e-006 18.7 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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