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- Double-bond stereo
(2E)-N-sec-Butyl-3-(3,4-dichlorophenyl)acrylamide
CCC(C)NC(=O)/C=C/c1ccc(c(c1)Cl)Cl
InChI=1S/C13H15Cl2NO/c1-3-9(2)16-13(17)7-5-10-4-6-11(14)12(15)8-10/h4-9H,3H2,1-2H3,(H,16,17)/b7-5+
WMHSFCNWWYFBSS-FNORWQNLSA-N
CSID:4669420, http://www.chemspider.com/Chemical-Structure.4669420.html (accessed 07:30, May 8, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.93 (Adapted Stein & Brown method) Melting Pt (deg C): 148.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-007 (Modified Grain method) Subcooled liquid VP: 9.34E-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): 7.136 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.600E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -7.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4633 Biowin2 (Non-Linear Model) : 0.1001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1303 (months ) Biowin4 (Primary Survey Model) : 3.3298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0780 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2687 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): 0.00125 Pa (9.34E-006 mm Hg) Log Koa (Koawin est ): 11.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00241 Octanol/air (Koa) model: 0.0769 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.08 Mackay model : 0.162 Octanol/air (Koa) model: 0.86 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.8833 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 39.5433 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.480 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.246 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): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9007 Log Koc: 3.955 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 = 2.362 (BCF = 230.1) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 7.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.297E+006 hours (5.402E+004 days) Half-Life from Model Lake : 1.414E+007 hours (5.893E+005 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.00373 5.5 1000 Water 8.64 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.47 1.3e+004 0 Persistence Time: 2.87e+003 hr
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