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- Double-bond stereo
3-[(E)-(2,4-Dimethyl-5-sulfophenyl)diazenyl]-4-hydroxy-1-naphthalenesulfonic acid
Cc1cc(c(cc1/N=N/c2cc(c3ccccc3c2O)S(=O)(=O)O)S(=O)(=O)O)C
InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
DZCOAQKTFAIFRV-FMQUCBEESA-N
CSID:11606096, http://www.chemspider.com/Chemical-Structure.11606096.html (accessed 02:45, Apr 27, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.96 (Adapted Stein & Brown method) Melting Pt (deg C): 305.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-020 (Modified Grain method) Subcooled liquid VP: 2.01E-017 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): 18.83 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.514E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -20.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0755 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1254 (months ) Biowin4 (Primary Survey Model) : 3.1111 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3833 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2484 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): 2.68E-015 Pa (2.01E-017 mm Hg) Log Koa (Koawin est ): 23.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+009 Octanol/air (Koa) model: 4.79E+010 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 = 5.5331 E-12 cm3/molecule-sec Half-Life = 1.933 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.197 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 : 5.204E+004 Log Koc: 4.716 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: 2.50 (estimated) Volatilization from Water: Henry LC: 3.97E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.081E+019 hours (1.284E+018 days) Half-Life from Model Lake : 3.361E+020 hours (1.4E+019 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 2.36e-005 46.4 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 2.37e+003 hr
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