Try beta.chemspider
- Double-bond stereo
2-Hydroxy-4-({[(E)-2-phenylvinyl]sulfonyl}amino)benzoic acid
c1ccc(cc1)/C=C/S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O
InChI=1S/C15H13NO5S/c17-14-10-12(6-7-13(14)15(18)19)16-22(20,21)9-8-11-4-2-1-3-5-11/h1-10,16-17H,(H,18,19)/b9-8+
RXKJPFVYJCXAGF-CMDGGOBGSA-N
CSID:620426, http://www.chemspider.com/Chemical-Structure.620426.html (accessed 10:39, Jul 6, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.60 (Adapted Stein & Brown method) Melting Pt (deg C): 221.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-012 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 42.81 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.578E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -10.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0163 Biowin2 (Non-Linear Model) : 0.9735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6597 (weeks-months) Biowin4 (Primary Survey Model) : 3.4393 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2814 Biowin6 (MITI Non-Linear Model): 0.0606 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4901 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): 1.47E-007 Pa (1.1E-009 mm Hg) Log Koa (Koawin est ): 14.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.5 Octanol/air (Koa) model: 40.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.0600 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 264.6600 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.958 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.098 Min (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 = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 513 Log Koc: 2.710 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: 3.42 (estimated) Volatilization from Water: Henry LC: 3.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.71E+009 hours (1.129E+008 days) Half-Life from Model Lake : 2.957E+010 hours (1.232E+009 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.00313 0.962 1000 Water 12.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.733 8.1e+003 0 Persistence Time: 1.74e+003 hr
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