5-(2-Oxiranyl)-5-(2-pentanyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CCCC(C)C1(C(=O)NC(=O)NC1=O)C2CO2
InChI=1S/C11H16N2O4/c1-3-4-6(2)11(7-5-17-7)8(14)12-10(16)13-9(11)15/h6-7H,3-5H2,1-2H3,(H2,12,13,14,15,16)
OQIDKASPNQOAQT-UHFFFAOYSA-N
CSID:168898, http://www.chemspider.com/Chemical-Structure.168898.html (accessed 17:02, Oct 4, 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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.37 (Adapted Stein & Brown method) Melting Pt (deg C): 237.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-012 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 8868 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.321E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -13.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1019 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4474 (weeks-months) Biowin4 (Primary Survey Model) : 3.3379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1476 Biowin6 (MITI Non-Linear Model): 0.0387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1090 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): 1.69E-007 Pa (1.27E-009 mm Hg) Log Koa (Koawin est ): 13.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.7 Octanol/air (Koa) model: 20.9 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 = 15.4781 E-12 cm3/molecule-sec Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.292 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 : 12.13 Log Koc: 1.084 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.868E-004 L/mol-sec Ka Half-Life at pH 7: 247.669 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.56 (estimated) Volatilization from Water: Henry LC: 1.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.726E+011 hours (3.636E+010 days) Half-Life from Model Lake : 9.519E+012 hours (3.966E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.56e-005 16.6 1000 Water 44.1 900 1000 Soil 55.8 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight