(2E)-N-Ethyl-N-(2-methylphenyl)-2-butenamide
CCN(c1ccccc1C)C(=O)/C=C/C CopyCopied
InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CopyCopied
DNTGGZPQPQTDQF-UHFFFAOYSA-N CopyCopied
CSID:2780, http://www.chemspider.com/Chemical-Structure.2780.html (accessed 05:02, May 29, 2020) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.88 (Adapted Stein & Brown method) Melting Pt (deg C): 93.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000489 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 154 @ 13 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 195.3 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 420.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.697E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -5.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9156 Biowin2 (Non-Linear Model) : 0.9674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6209 (weeks-months) Biowin4 (Primary Survey Model) : 3.6913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3709 Biowin6 (MITI Non-Linear Model): 0.2416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7655 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): 0.0652 Pa (0.000489 mm Hg) Log Koa (Koawin est ): 7.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6E-005 Octanol/air (Koa) model: 2.11E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00166 Mackay model : 0.00367 Octanol/air (Koa) model: 0.00168 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.2296 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 41.8896 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.272 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.064 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 550.1 Log Koc: 2.740 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.404 (BCF = 25.34) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.53E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5458 hours (227.4 days) Half-Life from Model Lake : 5.966E+004 hours (2486 days) Removal In Wastewater Treatment: Total removal: 3.96 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.216 5.76 1000 Water 20 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.255 8.1e+003 0 Persistence Time: 1.06e+003 hr
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