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5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CC1(C(=O)NC(=O)NC1=O)c2ccccc2
InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)
LSAOZCAKUIANSQ-UHFFFAOYSA-N
CSID:59547, http://www.chemspider.com/Chemical-Structure.59547.html (accessed 11:27, Apr 26, 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) = 0.84 Log Kow (Exper. database match) = 0.91 Exper. Ref: Prankerd,RJ & McKeown,RH (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.19 (Adapted Stein & Brown method) Melting Pt (deg C): 239.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.85E-012 (Modified Grain method) MP (exp database): 220 deg C Subcooled liquid VP: 9.51E-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): 5877 log Kow used: 0.91 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 760 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2378.5 mg/L Wat Sol (Exper. database match) = 760.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.835E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (exp database) Log Kaw used: -12.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5878 Biowin2 (Non-Linear Model) : 0.4965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5268 (weeks-months) Biowin4 (Primary Survey Model) : 3.3844 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1721 Biowin6 (MITI Non-Linear Model): 0.0598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1633 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): 1.27E-007 Pa (9.51E-010 mm Hg) Log Koa (Koawin est ): 13.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.7 Octanol/air (Koa) model: 3.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8262 E-12 cm3/molecule-sec Half-Life = 1.567 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.803 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.6 Log Koc: 2.092 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: 0.91 (expkow database) Volatilization from Water: Henry LC: 1.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.975E+010 hours (2.906E+009 days) Half-Life from Model Lake : 7.609E+011 hours (3.17E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000142 37.6 1000 Water 41.6 900 1000 Soil 58.3 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.04e+003 hr
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