- Double-bond stereo
(2E)-N-(2-Ethylhexyl)-3-(4-fluorophenyl)acrylamide
CCCCC(CC)CNC(=O)/C=C/c1ccc(cc1)F
InChI=1S/C17H24FNO/c1-3-5-6-14(4-2)13-19-17(20)12-9-15-7-10-16(18)11-8-15/h7-12,14H,3-6,13H2,1-2H3,(H,19,20)/b12-9+
XCKOFHRRUIVYRF-FMIVXFBMSA-N
CSID:4669452, http://www.chemspider.com/Chemical-Structure.4669452.html (accessed 09:44, Apr 18, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.28 (Adapted Stein & Brown method) Melting Pt (deg C): 152.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-007 (Modified Grain method) Subcooled liquid VP: 6.54E-006 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): 1.191 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.014E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -6.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1241 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4234 (weeks-months) Biowin4 (Primary Survey Model) : 3.9355 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2734 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7733 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): 0.000872 Pa (6.54E-006 mm Hg) Log Koa (Koawin est ): 11.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00344 Octanol/air (Koa) model: 0.0863 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.216 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3148 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 43.9748 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.919 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): 0.163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.605E+004 Log Koc: 4.820 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 = 3.036 (BCF = 1087) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 4.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.982E+005 hours (8258 days) Half-Life from Model Lake : 2.162E+006 hours (9.01E+004 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.0293 5.02 1000 Water 9.54 900 1000 Soil 74.7 1.8e+003 1000 Sediment 15.7 8.1e+003 0 Persistence Time: 1.94e+003 hr
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