- Double-bond stereo
(2E)-3-Phenyl-N-(4-sulfamoylbenzyl)acrylamide
c1ccc(cc1)/C=C/C(=O)NCc2ccc(cc2)S(=O)(=O)N
InChI=1S/C16H16N2O3S/c17-22(20,21)15-9-6-14(7-10-15)12-18-16(19)11-8-13-4-2-1-3-5-13/h1-11H,12H2,(H,18,19)(H2,17,20,21)/b11-8+
AMPFOSDFJNOEML-DHZHZOJOSA-N
CSID:772485, http://www.chemspider.com/Chemical-Structure.772485.html (accessed 05:37, Apr 20, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.84 (Adapted Stein & Brown method) Melting Pt (deg C): 226.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-011 (Modified Grain method) Subcooled liquid VP: 4.79E-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): 661.6 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 315.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.076E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -12.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9352 Biowin2 (Non-Linear Model) : 0.9529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4678 (weeks-months) Biowin4 (Primary Survey Model) : 3.6016 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0718 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5269 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): 6.39E-007 Pa (4.79E-009 mm Hg) Log Koa (Koawin est ): 14.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7 Octanol/air (Koa) model: 38.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9384 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 34.5984 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.019 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.710 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.206E+004 Log Koc: 4.344 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 = 0.357 (BCF = 2.275) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 3.67E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.838E+011 hours (1.182E+010 days) Half-Life from Model Lake : 3.096E+012 hours (1.29E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.22e-005 6.15 1000 Water 35.3 900 1000 Soil 64.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.14e+003 hr
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