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3,3-Dimethyl-2-butanyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCOc1ccccc1C2C(=C(NC(=O)N2)C)C(=O)OC(C)C(C)(C)C
InChI=1S/C20H28N2O4/c1-7-25-15-11-9-8-10-14(15)17-16(12(2)21-19(24)22-17)18(23)26-13(3)20(4,5)6/h8-11,13,17H,7H2,1-6H3,(H2,21,22,24)
YSPKMEHEJZOWNY-UHFFFAOYSA-N
CSID:2131292, http://www.chemspider.com/Chemical-Structure.2131292.html (accessed 10:55, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.40 (Adapted Stein & Brown method) Melting Pt (deg C): 201.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-009 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 1.496 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.660E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -11.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6981 Biowin2 (Non-Linear Model) : 0.9238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2726 (weeks-months) Biowin4 (Primary Survey Model) : 3.4803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2707 Biowin6 (MITI Non-Linear Model): 0.0742 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1142 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 15.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 881 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7278 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.841 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4488 Log Koc: 3.652 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.537E-005 L/mol-sec Kb Half-Life at pH 8: 484.052 years Kb Half-Life at pH 7: 4840.518 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.504 (BCF = 319.4) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 9.84E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+010 hours (4.707E+008 days) Half-Life from Model Lake : 1.232E+011 hours (5.135E+009 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 8.41e-006 1.3 1000 Water 10.7 900 1000 Soil 85.6 1.8e+003 1000 Sediment 3.67 8.1e+003 0 Persistence Time: 1.91e+003 hr
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