5-Allyl-5-(2-methyl-2-butanyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CCC(C)(C)C1(C(=O)NC(=O)NC1=O)CC=C
InChI=1S/C12H18N2O3/c1-5-7-12(11(3,4)6-2)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)
YSHCQOMYYHNUJW-UHFFFAOYSA-N
CSID:61698, http://www.chemspider.com/Chemical-Structure.61698.html (accessed 03:14, Nov 29, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.80 (Adapted Stein & Brown method) Melting Pt (deg C): 232.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-011 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 285.7 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 313.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.536E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -10.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2662 Biowin2 (Non-Linear Model) : 0.0214 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2483 (months ) Biowin4 (Primary Survey Model) : 3.1971 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2571 Biowin6 (MITI Non-Linear Model): 0.0722 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2397 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): 3.16E-007 Pa (2.37E-009 mm Hg) Log Koa (Koawin est ): 12.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49 Octanol/air (Koa) model: 1.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5933 E-12 cm3/molecule-sec Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.821 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 171.2 Log Koc: 2.234 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 = 1.087 (BCF = 12.23) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 8.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+009 hours (4.51E+007 days) Half-Life from Model Lake : 1.181E+010 hours (4.92E+008 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.00291 5.73 1000 Water 17.2 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.18e+003 hr
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