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- Double-bond stereo
Ethyl (2E)-7-methyl-2-[4-(methylsulfanyl)benzylidene]-5-[4-(methylsulfanyl)phenyl]-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCOC(=O)C1=C(N=c2n(c(=O)/c(=C\c3ccc(cc3)SC)/s2)C1c4ccc(cc4)SC)C
InChI=1S/C25H24N2O3S3/c1-5-30-24(29)21-15(2)26-25-27(22(21)17-8-12-19(32-4)13-9-17)23(28)20(33-25)14-16-6-10-18(31-3)11-7-16/h6-14,22H,5H2,1-4H3/b20-14+
WKMXYIKYILIQNF-XSFVSMFZSA-N
CSID:11968876, http://www.chemspider.com/Chemical-Structure.11968876.html (accessed 03:28, Jul 6, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.86 (Adapted Stein & Brown method) Melting Pt (deg C): 282.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.49E-015 (Modified Grain method) Subcooled liquid VP: 3.84E-012 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): 0.005599 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0051047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.408E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -17.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8954 Biowin2 (Non-Linear Model) : 0.9386 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1876 (months ) Biowin4 (Primary Survey Model) : 3.5656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1818 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6561 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): 5.12E-010 Pa (3.84E-012 mm Hg) Log Koa (Koawin est ): 23.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86E+003 Octanol/air (Koa) model: 3.1E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.0340 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.283 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec Half-Life = 0.121 Days (at 7E11 mol/cm3) Half-Life = 2.897 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.51E+006 Log Koc: 6.741 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 = 3.924 (BCF = 8392) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 1.94E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.726E+015 hours (2.802E+014 days) Half-Life from Model Lake : 7.337E+016 hours (3.057E+015 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 2.38e-007 1.36 1000 Water 2.4 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 47.3 1.3e+004 0 Persistence Time: 5.23e+003 hr
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