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Methyl 7-(4-fluorophenyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylate
Cn1c2c(c(cc(n2)c3ccc(cc3)F)C(=O)OC)c(=O)[nH]c1=O
InChI=1S/C16H12FN3O4/c1-20-13-12(14(21)19-16(20)23)10(15(22)24-2)7-11(18-13)8-3-5-9(17)6-4-8/h3-7H,1-2H3,(H,19,21,23)
YNSZKTGZHCSFNO-UHFFFAOYSA-N
CSID:4013896, http://www.chemspider.com/Chemical-Structure.4013896.html (accessed 17:01, Apr 28, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.89 (Adapted Stein & Brown method) Melting Pt (deg C): 244.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-012 (Modified Grain method) Subcooled liquid VP: 5.04E-010 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): 89.27 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.024E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -10.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0450 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2048 (months ) Biowin4 (Primary Survey Model) : 3.6151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1335 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3935 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): 6.72E-008 Pa (5.04E-010 mm Hg) Log Koa (Koawin est ): 12.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.6 Octanol/air (Koa) model: 1.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.3390 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.962 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1426 Log Koc: 3.154 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.072 (BCF = 11.81) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 7.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.382E+009 hours (5.757E+007 days) Half-Life from Model Lake : 1.507E+010 hours (6.28E+008 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 0.0126 5.51 1000 Water 17.9 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 2.09e+003 hr
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