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- Double-bond stereo
(5E)-1-(1,3-Benzodioxol-5-yl)-5-[3-fluoro-4-(1-pyrrolidinyl)benzylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
c1cc(c(cc1/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc4c(c3)OCO4)F)N5CCCC5
InChI=1S/C22H18FN3O5/c23-16-10-13(3-5-17(16)25-7-1-2-8-25)9-15-20(27)24-22(29)26(21(15)28)14-4-6-18-19(11-14)31-12-30-18/h3-6,9-11H,1-2,7-8,12H2,(H,24,27,29)/b15-9+
AXSUKNBLVQJULF-OQLLNIDSSA-N
CSID:1635535, http://www.chemspider.com/Chemical-Structure.1635535.html (accessed 07:20, May 11, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 726.49 (Adapted Stein & Brown method) Melting Pt (deg C): 318.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-017 (Modified Grain method) Subcooled liquid VP: 3.24E-014 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): 32.31 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 430.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.776E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -16.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1640 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5844 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4640 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9337 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): 4.32E-012 Pa (3.24E-014 mm Hg) Log Koa (Koawin est ): 18.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94E+005 Octanol/air (Koa) model: 7.53E+005 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 = 293.5022 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.239 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.285000 E-17 cm3/molecule-sec Half-Life = 0.157 Days (at 7E11 mol/cm3) Half-Life = 3.775 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 : 145.7 Log Koc: 2.164 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 = 0.951 (BCF = 8.931) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+015 hours (4.563E+013 days) Half-Life from Model Lake : 1.195E+016 hours (4.978E+014 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.000302 0.71 1000 Water 19.8 4.32e+003 1000 Soil 80.1 8.64e+003 1000 Sediment 0.0966 3.89e+004 0 Persistence Time: 3.37e+003 hr
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