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- Double-bond stereo
Ethyl 6-methyl-4-[(E)-2-phenylvinyl]-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCOC(=O)C1=C(NC(=S)NC1/C=C/c2ccccc2)C
InChI=1S/C16H18N2O2S/c1-3-20-15(19)14-11(2)17-16(21)18-13(14)10-9-12-7-5-4-6-8-12/h4-10,13H,3H2,1-2H3,(H2,17,18,21)/b10-9+
AMECLYLJNKGTGH-MDZDMXLPSA-N
CSID:4447927, http://www.chemspider.com/Chemical-Structure.4447927.html (accessed 09:51, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.83 (Adapted Stein & Brown method) Melting Pt (deg C): 198.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-009 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 471.1 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.841E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -8.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1160 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6389 (weeks-months) Biowin4 (Primary Survey Model) : 3.8507 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3990 Biowin6 (MITI Non-Linear Model): 0.1329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0597 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): 1.99E-005 Pa (1.49E-007 mm Hg) Log Koa (Koawin est ): 11.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.151 Octanol/air (Koa) model: 0.0313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.845 Mackay model : 0.924 Octanol/air (Koa) model: 0.714 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.1728 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 234.7728 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.218750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.934 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.307 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2205 Log Koc: 3.343 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 = 1.473 (BCF = 29.72) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 1.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.017E+006 hours (3.34E+005 days) Half-Life from Model Lake : 8.745E+007 hours (3.644E+006 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.00693 0.713 1000 Water 15.1 900 1000 Soil 84.7 1.8e+003 1000 Sediment 0.232 8.1e+003 0 Persistence Time: 1.51e+003 hr
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