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1-Ethyl 4-propyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)succinate
CCCOC(=O)CC(c1cn(c(=O)n(c1=O)C)C)C(=O)OCC
InChI=1S/C15H22N2O6/c1-5-7-23-12(18)8-10(14(20)22-6-2)11-9-16(3)15(21)17(4)13(11)19/h9-10H,5-8H2,1-4H3
VVOGRBZCUJMNNW-UHFFFAOYSA-N
CSID:2030045, http://www.chemspider.com/Chemical-Structure.2030045.html (accessed 19:16, Apr 26, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.12 (Adapted Stein & Brown method) Melting Pt (deg C): 176.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.77E-009 (Modified Grain method) Subcooled liquid VP: 3.27E-007 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): 1038 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.628E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -12.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9405 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7584 (weeks ) Biowin4 (Primary Survey Model) : 3.8348 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5835 Biowin6 (MITI Non-Linear Model): 0.4307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7261 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.36E-005 Pa (3.27E-007 mm Hg) Log Koa (Koawin est ): 13.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0688 Octanol/air (Koa) model: 6.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.713 Mackay model : 0.846 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.2759 E-12 cm3/molecule-sec Half-Life = 0.392 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.706 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.4 Log Koc: 1.584 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.801E-002 L/mol-sec Kb Half-Life at pH 8: 138.285 days Kb Half-Life at pH 7: 3.786 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.128 (BCF = 1.341) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 1.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.197E+010 hours (3.832E+009 days) Half-Life from Model Lake : 1.003E+012 hours (4.181E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.09e-006 6.77 1000 Water 34 360 1000 Soil 66 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 614 hr
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