Try beta.chemspider
5-(3,4-Dihydroxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
c1cc(c(cc1C=C2C(=O)NC(=O)NC2=O)O)O
InChI=1S/C11H8N2O5/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18)
PJCLRLDOILEINS-UHFFFAOYSA-N
CSID:4494720, http://www.chemspider.com/Chemical-Structure.4494720.html (accessed 00:45, Apr 27, 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) = -0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.90 (Adapted Stein & Brown method) Melting Pt (deg C): 277.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-017 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 1.283e+005 log Kow used: -0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5639e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.787E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.17 (KowWin est) Log Kaw used: -21.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8610 Biowin2 (Non-Linear Model) : 0.7861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7634 (weeks ) Biowin4 (Primary Survey Model) : 3.5690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1331 Biowin6 (MITI Non-Linear Model): 0.0365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6377 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): 5.65E-012 Pa (4.24E-014 mm Hg) Log Koa (Koawin est ): 20.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31E+005 Octanol/air (Koa) model: 2.17E+008 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 = 34.4957 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.721 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 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 : 382 Log Koc: 2.582 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: -0.17 (estimated) Volatilization from Water: Henry LC: 1.87E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.933E+019 hours (2.055E+018 days) Half-Life from Model Lake : 5.381E+020 hours (2.242E+019 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 1.81e-008 4.75 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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