- Double-bond stereo
3-[(E)-{4-[(2,4-Dimethylphenyl)carbamoyl]-2-hydroxy-1-naphthyl}diazenyl]-4-hydroxybenzenesulfonic acid
Cc1ccc(c(c1)C)NC(=O)c2cc(c(c3c2cccc3)/N=N/c4cc(ccc4O)S(=O)(=O)O)O
InChI=1S/C25H21N3O6S/c1-14-7-9-20(15(2)11-14)26-25(31)19-13-23(30)24(18-6-4-3-5-17(18)19)28-27-21-12-16(35(32,33)34)8-10-22(21)29/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34)/b28-27+
JZQONTDEAKNNEP-BYYHNAKLSA-N
CSID:16736267, http://www.chemspider.com/Chemical-Structure.16736267.html (accessed 13:44, Sep 30, 2023)
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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 790.60 (Adapted Stein & Brown method) Melting Pt (deg C): 348.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-023 (Modified Grain method) Subcooled liquid VP: 1.03E-019 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): 0.006401 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 225.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.122E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -25.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5991 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8637 (months ) Biowin4 (Primary Survey Model) : 3.2552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3455 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7405 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): 1.37E-017 Pa (1.03E-019 mm Hg) Log Koa (Koawin est ): 28.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+011 Octanol/air (Koa) model: 1.93E+016 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 = 32.9459 E-12 cm3/molecule-sec Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.896 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 : 2.592E+004 Log Koc: 4.414 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: 3.81 (estimated) Volatilization from Water: Henry LC: 2.01E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.458E+023 hours (2.691E+022 days) Half-Life from Model Lake : 7.045E+024 hours (2.935E+023 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 2.58e-007 7.79 1000 Water 8.73 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.89e+003 hr
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