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- Double-bond stereo
Ethyl (2E)-7-methyl-2-(3-nitrobenzylidene)-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCOC(=O)C1=C(N=c2n(c(=O)/c(=C\c3cccc(c3)[N+](=O)[O-])/s2)C1c4ccccc4)C
InChI=1S/C23H19N3O5S/c1-3-31-22(28)19-14(2)24-23-25(20(19)16-9-5-4-6-10-16)21(27)18(32-23)13-15-8-7-11-17(12-15)26(29)30/h4-13,20H,3H2,1-2H3/b18-13+
CWDWQYGIRAOCLU-QGOAFFKASA-N
CSID:4491318, http://www.chemspider.com/Chemical-Structure.4491318.html (accessed 03:33, Apr 24, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.83 (Adapted Stein & Brown method) Melting Pt (deg C): 266.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-014 (Modified Grain method) Subcooled liquid VP: 3.02E-011 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): 0.06919 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.01E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.830E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -16.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7409 Biowin2 (Non-Linear Model) : 0.9363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1443 (months ) Biowin4 (Primary Survey Model) : 3.5301 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2217 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5883 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): 4.03E-009 Pa (3.02E-011 mm Hg) Log Koa (Koawin est ): 21.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 745 Octanol/air (Koa) model: 2.78E+008 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 = 75.8217 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.693 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 : 6.489E+005 Log Koc: 5.812 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 = 2.858 (BCF = 721.5) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 9.01E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.378E+015 hours (5.74E+013 days) Half-Life from Model Lake : 1.503E+016 hours (6.262E+014 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 2.11e-007 1.56 1000 Water 7.39 1.44e+003 1000 Soil 83 2.88e+003 1000 Sediment 9.62 1.3e+004 0 Persistence Time: 3.16e+003 hr
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