2-Methyl-2-propanyl 4-(4-isopropylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=O)N1)c2ccc(cc2)C(C)C)C(=O)OC(C)(C)C
InChI=1S/C19H26N2O3/c1-11(2)13-7-9-14(10-8-13)16-15(12(3)20-18(23)21-16)17(22)24-19(4,5)6/h7-11,16H,1-6H3,(H2,20,21,23)
ZZTJBLCHPLXFAX-UHFFFAOYSA-N
CSID:2813844, http://www.chemspider.com/Chemical-Structure.2813844.html (accessed 09:42, Apr 19, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.75 (Adapted Stein & Brown method) Melting Pt (deg C): 190.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-009 (Modified Grain method) Subcooled liquid VP: 4.2E-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): 2.381 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.412E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -10.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6352 Biowin2 (Non-Linear Model) : 0.7773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3222 (weeks-months) Biowin4 (Primary Survey Model) : 3.3780 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1563 Biowin6 (MITI Non-Linear Model): 0.0454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2337 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): 5.6E-005 Pa (4.2E-007 mm Hg) Log Koa (Koawin est ): 14.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0536 Octanol/air (Koa) model: 60.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.811 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.5331 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.090 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): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5358 Log Koc: 3.729 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.456E-004 L/mol-sec Kb Half-Life at pH 8: 29.457 years Kb Half-Life at pH 7: 294.572 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.485 (BCF = 305.7) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.712E+008 hours (3.213E+007 days) Half-Life from Model Lake : 8.413E+009 hours (3.506E+008 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 3.63e-005 1.52 1000 Water 10.7 900 1000 Soil 85.7 1.8e+003 1000 Sediment 3.51 8.1e+003 0 Persistence Time: 1.91e+003 hr
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