- Double-bond stereo
Methyl (2E)-5-(4-acetoxyphenyl)-7-methyl-3-oxo-2-(3-pyridinylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CC1=C(C(n2c(=O)/c(=C\c3cccnc3)/sc2=N1)c4ccc(cc4)OC(=O)C)C(=O)OC
InChI=1S/C23H19N3O5S/c1-13-19(22(29)30-3)20(16-6-8-17(9-7-16)31-14(2)27)26-21(28)18(32-23(26)25-13)11-15-5-4-10-24-12-15/h4-12,20H,1-3H3/b18-11+
YMSVZNGDVRMFDC-WOJGMQOQSA-N
CSID:4506709, http://www.chemspider.com/Chemical-Structure.4506709.html (accessed 22:10, Mar 28, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.59 (Adapted Stein & Brown method) Melting Pt (deg C): 252.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-013 (Modified Grain method) Subcooled liquid VP: 1.75E-010 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): 7.13 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.828E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -18.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9375 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2179 (months ) Biowin4 (Primary Survey Model) : 3.8439 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2189 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2104 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): 2.33E-008 Pa (1.75E-010 mm Hg) Log Koa (Koawin est ): 21.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 1.16E+009 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 = 73.3104 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.751 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 : 1.337E+005 Log Koc: 5.126 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.501E-001 L/mol-sec Kb Half-Life at pH 8: 9.437 days Kb Half-Life at pH 7: 94.368 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.395 (BCF = 24.82) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 2.71E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.58E+017 hours (1.908E+016 days) Half-Life from Model Lake : 4.997E+018 hours (2.082E+017 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 1.27e-010 1.59 1000 Water 12.5 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.166 1.3e+004 0 Persistence Time: 2.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight