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- Double-bond stereo
(5E)-1-(4-Fluorobenzyl)-5-[(2E)-3-(2-furyl)-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
c1cc(oc1)/C=C/C=C/2\C(=O)NC(=O)N(C2=O)Cc3ccc(cc3)F
InChI=1S/C18H13FN2O4/c19-13-8-6-12(7-9-13)11-21-17(23)15(16(22)20-18(21)24)5-1-3-14-4-2-10-25-14/h1-10H,11H2,(H,20,22,24)/b3-1+,15-5+
NJUKUSJSWYRLAQ-FFBKCXOWSA-N
CSID:762430, http://www.chemspider.com/Chemical-Structure.762430.html (accessed 08:20, Aug 1, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.29 (Adapted Stein & Brown method) Melting Pt (deg C): 275.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-014 (Modified Grain method) Subcooled liquid VP: 8.75E-012 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): 17.69 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.797E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -13.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2245 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0402 (months ) Biowin4 (Primary Survey Model) : 3.3702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2625 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0598 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): 1.17E-009 Pa (8.75E-012 mm Hg) Log Koa (Koawin est ): 16.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E+003 Octanol/air (Koa) model: 1.5E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.1564 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.830 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2.277E+004 Log Koc: 4.357 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 = 1.647 (BCF = 44.33) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 4.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.4E+012 hours (1E+011 days) Half-Life from Model Lake : 2.618E+013 hours (1.091E+012 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.000447 1.6 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.297 1.3e+004 0 Persistence Time: 2.68e+003 hr
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