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Isopropyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=S)N1)c2ccccc2)C(=O)OC(C)C
InChI=1S/C15H18N2O2S/c1-9(2)19-14(18)12-10(3)16-15(20)17-13(12)11-7-5-4-6-8-11/h4-9,13H,1-3H3,(H2,16,17,20)
ZANYRAHCEKSIBW-UHFFFAOYSA-N
CSID:2029720, http://www.chemspider.com/Chemical-Structure.2029720.html (accessed 04:38, Jul 9, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.65 (Adapted Stein & Brown method) Melting Pt (deg C): 188.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 5.31E-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): 1100 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.578E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -8.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1217 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6655 (weeks-months) Biowin4 (Primary Survey Model) : 3.8681 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3005 Biowin6 (MITI Non-Linear Model): 0.1540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1904 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): 7.08E-005 Pa (5.31E-007 mm Hg) Log Koa (Koawin est ): 10.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0424 Octanol/air (Koa) model: 0.00764 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.605 Mackay model : 0.772 Octanol/air (Koa) model: 0.379 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.3425 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1023 Log Koc: 3.010 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.204 (BCF = 15.99) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 2.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.3E+006 hours (1.792E+005 days) Half-Life from Model Lake : 4.691E+007 hours (1.955E+006 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.00536 1.05 1000 Water 17 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.132 8.1e+003 0 Persistence Time: 1.52e+003 hr
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