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Ethyl 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCOC(=O)C1=C(NC(=S)NC1c2ccc(c(c2)OC)OCCC(C)C)C
InChI=1S/C20H28N2O4S/c1-6-25-19(23)17-13(4)21-20(27)22-18(17)14-7-8-15(16(11-14)24-5)26-10-9-12(2)3/h7-8,11-12,18H,6,9-10H2,1-5H3,(H2,21,22,27)
GRMOJCLSDZMUKC-UHFFFAOYSA-N
CSID:3720986, http://www.chemspider.com/Chemical-Structure.3720986.html (accessed 16:19, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.77 (Adapted Stein & Brown method) Melting Pt (deg C): 226.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-011 (Modified Grain method) Subcooled liquid VP: 4.53E-009 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): 29.77 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.361E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -10.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2088 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3015 (weeks-months) Biowin4 (Primary Survey Model) : 3.8701 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5198 Biowin6 (MITI Non-Linear Model): 0.2850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0571 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): 6.04E-007 Pa (4.53E-009 mm Hg) Log Koa (Koawin est ): 13.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97 Octanol/air (Koa) model: 12.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.6493 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3320 Log Koc: 3.521 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.065 (BCF = 116.1) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.9E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.105E+008 hours (2.544E+007 days) Half-Life from Model Lake : 6.66E+009 hours (2.775E+008 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0037 0.865 1000 Water 12.1 900 1000 Soil 86.8 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.73e+003 hr
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