Try beta.chemspider
Isopropyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=S)N1)c2ccc(c(c2)OC)OC)C(=O)OC(C)C
InChI=1S/C17H22N2O4S/c1-9(2)23-16(20)14-10(3)18-17(24)19-15(14)11-6-7-12(21-4)13(8-11)22-5/h6-9,15H,1-5H3,(H2,18,19,24)
RHBFUVQEKXSBRA-UHFFFAOYSA-N
CSID:2108280, http://www.chemspider.com/Chemical-Structure.2108280.html (accessed 09:55, Apr 26, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.96 (Adapted Stein & Brown method) Melting Pt (deg C): 210.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-010 (Modified Grain method) Subcooled liquid VP: 3.47E-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): 975.2 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.749E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -10.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2289 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3945 (weeks-months) Biowin4 (Primary Survey Model) : 3.9308 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4967 Biowin6 (MITI Non-Linear Model): 0.2702 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0208 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): 4.63E-006 Pa (3.47E-008 mm Hg) Log Koa (Koawin est ): 12.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.648 Octanol/air (Koa) model: 0.975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.5064 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 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): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 529.1 Log Koc: 2.724 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 = 0.930 (BCF = 8.521) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 8.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.351E+009 hours (5.631E+007 days) Half-Life from Model Lake : 1.474E+010 hours (6.143E+008 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.000271 0.899 1000 Water 21 900 1000 Soil 78.9 1.8e+003 1000 Sediment 0.0942 8.1e+003 0 Persistence Time: 1.48e+003 hr
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