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- Double-bond stereo
(2E)-N-[4-(Acetylsulfamoyl)phenyl]-3-(2-chlorophenyl)acrylamide
CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)/C=C/c2ccccc2Cl
InChI=1S/C17H15ClN2O4S/c1-12(21)20-25(23,24)15-9-7-14(8-10-15)19-17(22)11-6-13-4-2-3-5-16(13)18/h2-11H,1H3,(H,19,22)(H,20,21)/b11-6+
PIWSGATWUVNMPY-IZZDOVSWSA-N
CSID:1127885, http://www.chemspider.com/Chemical-Structure.1127885.html (accessed 22:49, May 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.61 (Adapted Stein & Brown method) Melting Pt (deg C): 271.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-014 (Modified Grain method) Subcooled liquid VP: 1.57E-011 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): 18.62 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.245E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -11.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5949 Biowin2 (Non-Linear Model) : 0.1551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1012 (months ) Biowin4 (Primary Survey Model) : 3.3413 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2036 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1241 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): 2.09E-009 Pa (1.57E-011 mm Hg) Log Koa (Koawin est ): 14.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E+003 Octanol/air (Koa) model: 77.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7517 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 38.4117 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.590 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.341 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3849 Log Koc: 3.585 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 = 1.416 (BCF = 26.05) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 4.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.62E+010 hours (1.092E+009 days) Half-Life from Model Lake : 2.858E+011 hours (1.191E+010 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.0208 5.64 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.184 1.3e+004 0 Persistence Time: 2.34e+003 hr
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