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5-Fluoro-N-hexyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinecarboxamide
CCCCCCNC(=O)n1cc(c(=O)[nH]c1=O)F
InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
AOCCBINRVIKJHY-UHFFFAOYSA-N
CSID:2479, http://www.chemspider.com/Chemical-Structure.2479.html (accessed 18:19, 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) = 2.43 Log Kow (Exper. database match) = 2.63 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.72 (Adapted Stein & Brown method) Melting Pt (deg C): 233.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-010 (Modified Grain method) MP (exp database): 110-111 deg C Subcooled liquid VP: 2.11E-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): 122.3 log Kow used: 2.63 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.553E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (exp database) Log Kaw used: -12.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7335 Biowin2 (Non-Linear Model) : 0.7684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9290 (weeks ) Biowin4 (Primary Survey Model) : 3.7456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2178 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4952 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): 2.81E-007 Pa (2.11E-009 mm Hg) Log Koa (Koawin est ): 15.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.7 Octanol/air (Koa) model: 281 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0977 E-12 cm3/molecule-sec Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.507 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 157.5 Log Koc: 2.197 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 = 1.325 (BCF = 21.14) log Kow used: 2.63 (expkow database) Volatilization from Water: Henry LC: 9.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.027E+011 hours (4.281E+009 days) Half-Life from Model Lake : 1.121E+012 hours (4.67E+010 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 4.35e-006 14.5 1000 Water 18 360 1000 Soil 81.8 720 1000 Sediment 0.156 3.24e+003 0 Persistence Time: 760 hr
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