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- Double-bond stereo
(2E)-3-(2,6-Dichlorophenyl)-N-(2-ethylhexyl)acrylamide
CCCCC(CC)CNC(=O)/C=C/c1c(cccc1Cl)Cl
InChI=1S/C17H23Cl2NO/c1-3-5-7-13(4-2)12-20-17(21)11-10-14-15(18)8-6-9-16(14)19/h6,8-11,13H,3-5,7,12H2,1-2H3,(H,20,21)/b11-10+
HIHSXWHHLSLLPT-ZHACJKMWSA-N
CSID:4725132, http://www.chemspider.com/Chemical-Structure.4725132.html (accessed 01:21, Apr 27, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.34 (Adapted Stein & Brown method) Melting Pt (deg C): 179.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-008 (Modified Grain method) Subcooled liquid VP: 6.79E-007 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): 0.0706 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.034E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -7.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5450 Biowin2 (Non-Linear Model) : 0.2407 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3046 (weeks-months) Biowin4 (Primary Survey Model) : 3.5179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1087 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4824 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): 9.05E-005 Pa (6.79E-007 mm Hg) Log Koa (Koawin est ): 12.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0331 Octanol/air (Koa) model: 2.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.545 Mackay model : 0.726 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.9257 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 42.5857 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.215 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.014 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): 0.635 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.115E+005 Log Koc: 5.047 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 = 3.874 (BCF = 7490) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 2.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.592E+005 hours (1.913E+004 days) Half-Life from Model Lake : 5.01E+006 hours (2.087E+005 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.0189 5.16 1000 Water 3.65 900 1000 Soil 47.1 1.8e+003 1000 Sediment 49.2 8.1e+003 0 Persistence Time: 3.08e+003 hr
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