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6-Ethyl-5-fluoro-4(1H)-pyrimidinone
CCC1=C(C(=O)NC=N1)F
InChI=1S/C6H7FN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)
ZEMRCKIJEFNNCO-UHFFFAOYSA-N
CSID:9084926, http://www.chemspider.com/Chemical-Structure.9084926.html (accessed 12:27, Apr 26, 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) = -0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.88 (Adapted Stein & Brown method) Melting Pt (deg C): 120.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-005 (Modified Grain method) Subcooled liquid VP: 0.000113 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): 1.529e+005 log Kow used: -0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9925e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.566E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (KowWin est) Log Kaw used: -7.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6799 Biowin2 (Non-Linear Model) : 0.7292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8851 (weeks ) Biowin4 (Primary Survey Model) : 3.6427 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3689 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8220 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): 0.0151 Pa (0.000113 mm Hg) Log Koa (Koawin est ): 6.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000199 Octanol/air (Koa) model: 1.22E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00714 Mackay model : 0.0157 Octanol/air (Koa) model: 9.75E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9943 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.475 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.455000 E-17 cm3/molecule-sec Half-Life = 2.519 Days (at 7E11 mol/cm3) Half-Life = 60.448 Hrs Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 798.9 Log Koc: 2.902 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: -0.32 (estimated) Volatilization from Water: Henry LC: 2.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.958E+005 hours (1.232E+004 days) Half-Life from Model Lake : 3.227E+006 hours (1.344E+005 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 0.0487 2.81 1000 Water 39.8 360 1000 Soil 60 720 1000 Sediment 0.0732 3.24e+003 0 Persistence Time: 535 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.88 (Adapted Stein & Brown method) Melting Pt (deg C): 120.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-005 (Modified Grain method) Subcooled liquid VP: 0.000113 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): 1.529e+005 log Kow used: -0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9925e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.566E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (KowWin est) Log Kaw used: -7.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6799 Biowin2 (Non-Linear Model) : 0.7292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8851 (weeks ) Biowin4 (Primary Survey Model) : 3.6427 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3689 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8220 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): 0.0151 Pa (0.000113 mm Hg) Log Koa (Koawin est ): 6.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000199 Octanol/air (Koa) model: 1.22E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00714 Mackay model : 0.0157 Octanol/air (Koa) model: 9.75E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9943 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.475 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.455000 E-17 cm3/molecule-sec Half-Life = 2.519 Days (at 7E11 mol/cm3) Half-Life = 60.448 Hrs Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 798.9 Log Koc: 2.902 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: -0.32 (estimated) Volatilization from Water: Henry LC: 2.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.958E+005 hours (1.232E+004 days) Half-Life from Model Lake : 3.227E+006 hours (1.344E+005 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 0.0487 2.81 1000 Water 39.8 360 1000 Soil 60 720 1000 Sediment 0.0732 3.24e+003 0 Persistence Time: 535 hr
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