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Isopropyl 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
InChI=1S/C19H26N2O2S/c1-11(2)23-17(22)15-12(3)20-18(24)21-16(15)13-7-9-14(10-8-13)19(4,5)6/h7-11,16H,1-6H3,(H2,20,21,24)
BWYYEVGYKWQAQO-UHFFFAOYSA-N
CSID:3660826, http://www.chemspider.com/Chemical-Structure.3660826.html (accessed 13:25, Jun 14, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.47 (Adapted Stein & Brown method) Melting Pt (deg C): 204.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.95E-010 (Modified Grain method) Subcooled liquid VP: 7.17E-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): 12 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.400E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -7.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7830 Biowin2 (Non-Linear Model) : 0.9584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3074 (weeks-months) Biowin4 (Primary Survey Model) : 3.6288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1942 Biowin6 (MITI Non-Linear Model): 0.0480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8861 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): 9.56E-006 Pa (7.17E-008 mm Hg) Log Koa (Koawin est ): 11.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 0.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.951 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.7680 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.726 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): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7300 Log Koc: 3.863 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 = 2.674 (BCF = 472.2) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 5.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.819E+006 hours (7.581E+004 days) Half-Life from Model Lake : 1.985E+007 hours (8.27E+005 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.026 1.04 1000 Water 13.7 900 1000 Soil 78.5 1.8e+003 1000 Sediment 7.79 8.1e+003 0 Persistence Time: 1.37e+003 hr
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