- Double-bond stereo
(2E)-N-[4-(Diethylsulfamoyl)phenyl]-3-phenylacrylamide
CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)/C=C/c2ccccc2
InChI=1S/C19H22N2O3S/c1-3-21(4-2)25(23,24)18-13-11-17(12-14-18)20-19(22)15-10-16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3,(H,20,22)/b15-10+
YZKDGENSVUTMDY-XNTDXEJSSA-N
CSID:1129835, http://www.chemspider.com/Chemical-Structure.1129835.html (accessed 11:07, Mar 28, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.16 (Adapted Stein & Brown method) Melting Pt (deg C): 233.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-011 (Modified Grain method) Subcooled liquid VP: 1.94E-009 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): 3.009 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.724E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -11.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9151 Biowin2 (Non-Linear Model) : 0.9175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3748 (weeks-months) Biowin4 (Primary Survey Model) : 3.5409 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0417 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6267 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): 2.59E-007 Pa (1.94E-009 mm Hg) Log Koa (Koawin est ): 15.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.6 Octanol/air (Koa) model: 409 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.4002 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 51.0602 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.514 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.78E+004 Log Koc: 4.250 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 = 2.242 (BCF = 174.4) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 9.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.143E+010 hours (4.762E+008 days) Half-Life from Model Lake : 1.247E+011 hours (5.194E+009 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.000499 4.41 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.73 8.1e+003 0 Persistence Time: 1.87e+003 hr
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