- Double-bond stereo
Ethyl (5Z)-5-[4-(allyloxy)-3-ethoxybenzylidene]-2-[(4-ethylphenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CCc1ccc(cc1)NC2=C(C(=O)/C(=C/c3ccc(c(c3)OCC)OCC=C)/S2)C(=O)OCC
InChI=1S/C27H29NO5S/c1-5-15-33-21-14-11-19(16-22(21)31-7-3)17-23-25(29)24(27(30)32-8-4)26(34-23)28-20-12-9-18(6-2)10-13-20/h5,9-14,16-17,28H,1,6-8,15H2,2-4H3/b23-17-
NWBACMGENDBFII-QJOMJCCJSA-N
CSID:4776012, http://www.chemspider.com/Chemical-Structure.4776012.html (accessed 09:42, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.07 (Adapted Stein & Brown method) Melting Pt (deg C): 254.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-013 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 0.008631 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.006965 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.297E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -12.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7850 Biowin2 (Non-Linear Model) : 0.9522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9310 (months ) Biowin4 (Primary Survey Model) : 3.3399 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1557 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5504 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): 1.89E-008 Pa (1.42E-010 mm Hg) Log Koa (Koawin est ): 17.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 158 Octanol/air (Koa) model: 2.02E+005 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 = 150.5926 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.475000 E-17 cm3/molecule-sec Half-Life = 0.330 Days (at 7E11 mol/cm3) Half-Life = 7.915 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 : 4.485E+004 Log Koc: 4.652 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 = 3.853 (BCF = 7124) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 2.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.298E+010 hours (2.208E+009 days) Half-Life from Model Lake : 5.78E+011 hours (2.408E+010 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.000675 1.4 1000 Water 2.65 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 46 1.3e+004 0 Persistence Time: 5e+003 hr
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