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- Double-bond stereo
Methyl 5-{[(1E)-2-(ethoxycarbonyl)-3-oxo-1-hexen-1-yl]amino}-2-furoate
CCCC(=O)/C(=C\Nc1ccc(o1)C(=O)OC)/C(=O)OCC
InChI=1S/C15H19NO6/c1-4-6-11(17)10(14(18)21-5-2)9-16-13-8-7-12(22-13)15(19)20-3/h7-9,16H,4-6H2,1-3H3/b10-9+
ZTKGCZWWMLWTSR-MDZDMXLPSA-N
CSID:2086214, http://www.chemspider.com/Chemical-Structure.2086214.html (accessed 00:35, Jul 7, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.33 (Adapted Stein & Brown method) Melting Pt (deg C): 98.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-006 (Modified Grain method) Subcooled liquid VP: 3.47E-005 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): 1133 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5155.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.403E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -11.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7217 Biowin2 (Non-Linear Model) : 0.9881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6386 (weeks-months) Biowin4 (Primary Survey Model) : 3.7288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6115 Biowin6 (MITI Non-Linear Model): 0.4282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0849 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): 0.00463 Pa (3.47E-005 mm Hg) Log Koa (Koawin est ): 12.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000648 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0229 Mackay model : 0.0493 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.9749 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.47 Log Koc: 1.454 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.067E-001 L/mol-sec Kb Half-Life at pH 8: 75.172 days Kb Half-Life at pH 7: 2.058 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.184 (BCF = 1.527) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 6.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.473E+010 hours (6.138E+008 days) Half-Life from Model Lake : 1.607E+011 hours (6.696E+009 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 9.01e-007 1.14 1000 Water 38.8 900 1000 Soil 61.2 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.09e+003 hr
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