5-Ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CCC1(C(=O)NC(=O)N(C1=O)C)c2ccccc2
InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
ALARQZQTBTVLJV-UHFFFAOYSA-N
CSID:7972, http://www.chemspider.com/Chemical-Structure.7972.html (accessed 02:35, Dec 1, 2023)
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) = 1.54 Log Kow (Exper. database match) = 1.84 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.75 (Adapted Stein & Brown method) Melting Pt (deg C): 234.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-011 (Modified Grain method) MP (exp database): 176 deg C Subcooled liquid VP: 1.66E-009 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): 665.6 log Kow used: 1.84 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 250.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.196E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (exp database) Log Kaw used: -11.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5745 Biowin2 (Non-Linear Model) : 0.3983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4648 (weeks-months) Biowin4 (Primary Survey Model) : 3.3439 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1384 Biowin6 (MITI Non-Linear Model): 0.0425 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1097 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): 2.21E-007 Pa (1.66E-009 mm Hg) Log Koa (Koawin est ): 13.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 11.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6632 E-12 cm3/molecule-sec Half-Life = 1.003 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.037 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 : 311.4 Log Koc: 2.493 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 = 0.717 (BCF = 5.21) log Kow used: 1.84 (expkow database) Volatilization from Water: Henry LC: 3.63E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.531E+010 hours (1.055E+009 days) Half-Life from Model Lake : 2.761E+011 hours (1.151E+010 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 6.23e-005 24.1 1000 Water 26.1 900 1000 Soil 73.8 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.34e+003 hr
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