5,5-Diphenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
c1ccc(cc1)C2(C(=O)NC(=O)NC2=O)c3ccccc3
InChI=1S/C16H12N2O3/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13/h1-10H,(H2,17,18,19,20,21)
IKVPZYAOGOJTLK-UHFFFAOYSA-N
CSID:42312, http://www.chemspider.com/Chemical-Structure.42312.html (accessed 06:54, Mar 29, 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) = 2.06 Log Kow (Exper. database match) = 1.96 Exper. Ref: Prankerd,RJ & McKeown,RH (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.74 (Adapted Stein & Brown method) Melting Pt (deg C): 273.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-014 (Modified Grain method) Subcooled liquid VP: 1.23E-011 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): 338.3 log Kow used: 1.96 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.475E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (exp database) Log Kaw used: -13.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6864 Biowin2 (Non-Linear Model) : 0.7117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4117 (weeks-months) Biowin4 (Primary Survey Model) : 3.2997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0281 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0161 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): 1.64E-009 Pa (1.23E-011 mm Hg) Log Koa (Koawin est ): 15.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+003 Octanol/air (Koa) model: 723 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 = 10.5915 E-12 cm3/molecule-sec Half-Life = 1.010 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.118 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3001 Log Koc: 3.477 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 = 0.809 (BCF = 6.445) log Kow used: 1.96 (expkow database) Volatilization from Water: Henry LC: 7.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.295E+012 hours (5.395E+010 days) Half-Life from Model Lake : 1.413E+013 hours (5.886E+011 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.00102 24.2 1000 Water 23.8 900 1000 Soil 76.1 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.4e+003 hr
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