Try beta.chemspider
Methyl 4-(4-isopropylphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=S)N1)c2ccc(cc2)C(C)C)C(=O)OC
InChI=1S/C16H20N2O2S/c1-9(2)11-5-7-12(8-6-11)14-13(15(19)20-4)10(3)17-16(21)18-14/h5-9,14H,1-4H3,(H2,17,18,21)
STMGOBCLEKBNFQ-UHFFFAOYSA-N
CSID:2126056, http://www.chemspider.com/Chemical-Structure.2126056.html (accessed 10:51, May 4, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.25 (Adapted Stein & Brown method) Melting Pt (deg C): 194.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-009 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 310.8 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.902E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -7.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0416 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5376 (weeks-months) Biowin4 (Primary Survey Model) : 3.7744 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2919 Biowin6 (MITI Non-Linear Model): 0.1362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3082 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): 3.64E-005 Pa (2.73E-007 mm Hg) Log Koa (Koawin est ): 11.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0824 Octanol/air (Koa) model: 0.0245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.749 Mackay model : 0.868 Octanol/air (Koa) model: 0.663 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.3369 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): 0.808 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1772 Log Koc: 3.248 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.625 (BCF = 42.19) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.99E+006 hours (1.663E+005 days) Half-Life from Model Lake : 4.353E+007 hours (1.814E+006 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.00832 1.05 1000 Water 13.9 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.331 8.1e+003 0 Persistence Time: 1.58e+003 hr
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