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- Double-bond stereo
5-[(2E)-2-Buten-1-yl]-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CCC1(C(=O)NC(=O)NC1=O)C/C=C/C
InChI=1S/C10H14N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3,5H,4,6H2,1-2H3,(H2,11,12,13,14,15)/b5-3+
KNMOHCLEINXVBG-HWKANZROSA-N
CSID:4516954, http://www.chemspider.com/Chemical-Structure.4516954.html (accessed 18:16, Apr 24, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.63 (Adapted Stein & Brown method) Melting Pt (deg C): 228.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-011 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 2611 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2850.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.479E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -10.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5720 Biowin2 (Non-Linear Model) : 0.5359 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8208 (weeks ) Biowin4 (Primary Survey Model) : 3.6600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2663 Biowin6 (MITI Non-Linear Model): 0.1007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0701 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): 4.81E-007 Pa (3.61E-009 mm Hg) Log Koa (Koawin est ): 12.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23 Octanol/air (Koa) model: 0.252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.9885 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 73.5885 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.945 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.744 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.36 Log Koc: 1.835 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 = 0.356 (BCF = 2.271) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 5.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.519E+009 hours (6.328E+007 days) Half-Life from Model Lake : 1.657E+010 hours (6.903E+008 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.00432 1.37 1000 Water 31 360 1000 Soil 68.9 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 628 hr
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