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2-Methyl-2-propanyl 6-methyl-4-[4-(2-methyl-2-propanyl)phenyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=S)N1)c2ccc(cc2)C(C)(C)C)C(=O)OC(C)(C)C
InChI=1S/C20H28N2O2S/c1-12-15(17(23)24-20(5,6)7)16(22-18(25)21-12)13-8-10-14(11-9-13)19(2,3)4/h8-11,16H,1-7H3,(H2,21,22,25)
ZRQYREATUCXCJK-UHFFFAOYSA-N
CSID:3792518, http://www.chemspider.com/Chemical-Structure.3792518.html (accessed 05:04, May 21, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.47 (Adapted Stein & Brown method) Melting Pt (deg C): 208.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-010 (Modified Grain method) Subcooled liquid VP: 4.78E-008 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): 4.044 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.405E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -7.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5924 Biowin2 (Non-Linear Model) : 0.7710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0642 (months ) Biowin4 (Primary Survey Model) : 3.4551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2712 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1340 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): 6.37E-006 Pa (4.78E-008 mm Hg) Log Koa (Koawin est ): 12.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.471 Octanol/air (Koa) model: 0.522 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.8313 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.738 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): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.042E+004 Log Koc: 4.018 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 = 3.023 (BCF = 1055) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 7.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.398E+006 hours (5.826E+004 days) Half-Life from Model Lake : 1.525E+007 hours (6.356E+005 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.0182 1.06 1000 Water 9.19 1.44e+003 1000 Soil 71.1 2.88e+003 1000 Sediment 19.7 1.3e+004 0 Persistence Time: 2.26e+003 hr
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