Try beta.chemspider
- Double-bond stereo
2-Hydroxy-5-[(E)-(4-sulfophenyl)diazenyl]benzoic acid
c1cc(ccc1/N=N/c2ccc(c(c2)C(=O)O)O)S(=O)(=O)O
InChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)/b15-14+
MXCDRFGKHNFKIP-CCEZHUSRSA-N
CSID:10466695, http://www.chemspider.com/Chemical-Structure.10466695.html (accessed 00:25, May 10, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.12 (Adapted Stein & Brown method) Melting Pt (deg C): 236.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-014 (Modified Grain method) Subcooled liquid VP: 4.63E-012 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): 1194 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76792 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 : 1.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.488E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -15.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4212 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4730 (weeks-months) Biowin4 (Primary Survey Model) : 3.3990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2283 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1375 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): 6.17E-010 Pa (4.63E-012 mm Hg) Log Koa (Koawin est ): 16.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86E+003 Octanol/air (Koa) model: 5.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8553 E-12 cm3/molecule-sec Half-Life = 1.827 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.921 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.19 Log Koc: 1.305 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: 1.20 (estimated) Volatilization from Water: Henry LC: 1.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.807E+013 hours (2.42E+012 days) Half-Life from Model Lake : 6.335E+014 hours (2.64E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 6.79e-005 43.8 1000 Water 38 900 1000 Soil 61.9 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
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