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- Double-bond stereo
Ethyl (2E)-4-{[2-(cyclohexylcarbamoyl)phenyl]amino}-4-oxo-2-butenoate
CCOC(=O)/C=C/C(=O)Nc1ccccc1C(=O)NC2CCCCC2
InChI=1S/C19H24N2O4/c1-2-25-18(23)13-12-17(22)21-16-11-7-6-10-15(16)19(24)20-14-8-4-3-5-9-14/h6-7,10-14H,2-5,8-9H2,1H3,(H,20,24)(H,21,22)/b13-12+
OVRLOLCQRCOTPC-OUKQBFOZSA-N
CSID:1405025, http://www.chemspider.com/Chemical-Structure.1405025.html (accessed 04:46, Apr 26, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.73 (Adapted Stein & Brown method) Melting Pt (deg C): 242.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-012 (Modified Grain method) Subcooled liquid VP: 6.08E-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): 0.9042 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 348.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -12.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1781 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4699 (weeks-months) Biowin4 (Primary Survey Model) : 3.9907 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4907 Biowin6 (MITI Non-Linear Model): 0.2387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2708 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): 8.11E-008 Pa (6.08E-010 mm Hg) Log Koa (Koawin est ): 16.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37 Octanol/air (Koa) model: 1.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.0561 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.9871 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.759 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 136.8 Log Koc: 2.136 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.131E-001 L/mol-sec Kb Half-Life at pH 8: 37.643 days Kb Half-Life at pH 7: 1.031 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.789 (BCF = 615) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 1.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.468E+010 hours (2.695E+009 days) Half-Life from Model Lake : 7.056E+011 hours (2.94E+010 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.000271 3.52 1000 Water 9.94 900 1000 Soil 82.1 1.8e+003 1000 Sediment 7.98 8.1e+003 0 Persistence Time: 2e+003 hr
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