Try beta.chemspider
- Double-bond stereo
(2E)-4-Oxo-4-{[2-(4-sulfamoylphenyl)ethyl]amino}-2-butenoic acid
O=S(=O)(c1ccc(cc1)CCNC(=O)\C=C\C(=O)O)N
InChI=1S/C12H14N2O5S/c13-20(18,19)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)(H2,13,18,19)/b6-5+
JANQTFLUAWGHLA-AATRIKPKSA-N
CSID:4823228, http://www.chemspider.com/Chemical-Structure.4823228.html (accessed 13:51, May 21, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.73 (Adapted Stein & Brown method) Melting Pt (deg C): 231.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-011 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 5350 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.189E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -16.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9430 Biowin2 (Non-Linear Model) : 0.9361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7755 (weeks ) Biowin4 (Primary Survey Model) : 3.9398 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1714 Biowin6 (MITI Non-Linear Model): 0.0383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1696 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): 3.56E-007 Pa (2.67E-009 mm Hg) Log Koa (Koawin est ): 17.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43 Octanol/air (Koa) model: 3.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8238 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 20.7548 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.475 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 6.184 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (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 : 94.35 Log Koc: 1.975 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 = 0.500 (BCF = 3.162) log Kow used: 0.43 (estimated) Volatilization from Water: Henry LC: 5.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.987E+015 hours (8.278E+013 days) Half-Life from Model Lake : 2.167E+016 hours (9.031E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.01e-009 12.4 1000 Water 37.6 360 1000 Soil 62.3 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 588 hr
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