Try beta.chemspider
- Double-bond stereo
(5Z)-5-(4-Fluorobenzylidene)-1-(3-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
COc1cccc(c1)N2C(=O)/C(=C\c3ccc(cc3)F)/C(=O)NC2=O
InChI=1S/C18H13FN2O4/c1-25-14-4-2-3-13(10-14)21-17(23)15(16(22)20-18(21)24)9-11-5-7-12(19)8-6-11/h2-10H,1H3,(H,20,22,24)/b15-9-
AZPNGBOFBNOXEF-DHDCSXOGSA-N
CSID:1287888, http://www.chemspider.com/Chemical-Structure.1287888.html (accessed 02:05, Jul 4, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.71 (Adapted Stein & Brown method) Melting Pt (deg C): 278.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-014 (Modified Grain method) Subcooled liquid VP: 6.3E-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): 118.1 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.829E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -13.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0925 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9821 (months ) Biowin4 (Primary Survey Model) : 3.4473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0153 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0976 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): 8.4E-010 Pa (6.3E-012 mm Hg) Log Koa (Koawin est ): 15.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+003 Octanol/air (Koa) model: 1.18E+003 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 = 151.7079 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.846 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1082 Log Koc: 3.034 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 = 0.903 (BCF = 8.001) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 6.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.762E+012 hours (7.341E+010 days) Half-Life from Model Lake : 1.922E+013 hours (8.009E+011 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.00116 1.5 1000 Water 21.6 1.44e+003 1000 Soil 78.3 2.88e+003 1000 Sediment 0.0943 1.3e+004 0 Persistence Time: 1.95e+003 hr
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