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- Double-bond stereo
[2-(2-isopropylanilino)-2-oxo-ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CC(C)c1ccccc1NC(=O)COC(=O)/C=C/c2ccc(cc2)OC
InChI=1S/C21H23NO4/c1-15(2)18-6-4-5-7-19(18)22-20(23)14-26-21(24)13-10-16-8-11-17(25-3)12-9-16/h4-13,15H,14H2,1-3H3,(H,22,23)/b13-10+
HPFJNSSWJVZROG-JLHYYAGUSA-N
CSID:1008449, http://www.chemspider.com/Chemical-Structure.1008449.html (accessed 20:35, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.12 (Adapted Stein & Brown method) Melting Pt (deg C): 215.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-010 (Modified Grain method) Subcooled liquid VP: 1.92E-008 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): 1.87 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.476E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -10.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1502 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3712 (weeks-months) Biowin4 (Primary Survey Model) : 3.7808 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4453 Biowin6 (MITI Non-Linear Model): 0.2220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5865 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): 2.56E-006 Pa (1.92E-008 mm Hg) Log Koa (Koawin est ): 15.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.1238 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 61.7838 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.171 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.077 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5303 Log Koc: 3.725 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.785E-002 L/mol-sec Kb Half-Life at pH 8: 288.060 days Kb Half-Life at pH 7: 7.887 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.455 (BCF = 285.3) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 2.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.889E+009 hours (1.621E+008 days) Half-Life from Model Lake : 4.243E+010 hours (1.768E+009 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.000135 3.72 1000 Water 10.8 900 1000 Soil 86 1.8e+003 1000 Sediment 3.22 8.1e+003 0 Persistence Time: 1.9e+003 hr
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