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- Double-bond stereo
(2E)-3-(5-Methyl-2-furyl)-N-(4-sulfamoylphenyl)acrylamide
Cc1ccc(o1)/C=C/C(=O)Nc2ccc(cc2)S(=O)(=O)N
InChI=1S/C14H14N2O4S/c1-10-2-5-12(20-10)6-9-14(17)16-11-3-7-13(8-4-11)21(15,18)19/h2-9H,1H3,(H,16,17)(H2,15,18,19)/b9-6+
UFANFHFMZRXJNI-RMKNXTFCSA-N
CSID:621909, http://www.chemspider.com/Chemical-Structure.621909.html (accessed 13:47, Jun 14, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.69 (Adapted Stein & Brown method) Melting Pt (deg C): 217.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-010 (Modified Grain method) Subcooled liquid VP: 1.56E-008 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): 189.5 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 472.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.957E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -12.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8665 Biowin2 (Non-Linear Model) : 0.8729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3931 (weeks-months) Biowin4 (Primary Survey Model) : 3.5427 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0306 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8232 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): 2.08E-006 Pa (1.56E-008 mm Hg) Log Koa (Koawin est ): 14.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44 Octanol/air (Koa) model: 57.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.3981 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 131.0581 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.000 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.979 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2337 Log Koc: 3.369 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 = 0.900 (BCF = 7.943) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.133E+010 hours (3.389E+009 days) Half-Life from Model Lake : 8.872E+011 hours (3.697E+010 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 9.7e-006 1.86 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.46e+003 hr
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