Try beta.chemspider
- Double-bond stereo
7-Hydroxy-8-[(E)-1-naphthyldiazenyl]-1,3-naphthalenedisulfonic acid
C1=CC=C2C(=C1)C=CC=C2/N=N/C3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O
InChI=1S/C20H14N2O7S2/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+
HOQKGCIZHZIZQS-QURGRASLSA-N
CSID:10444353, http://www.chemspider.com/Chemical-Structure.10444353.html (accessed 21:56, May 8, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 745.66 (Adapted Stein & Brown method) Melting Pt (deg C): 327.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-022 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 0.9047 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.1e+005 mg/L (23 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 210000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.247E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -21.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0443 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2265 (months ) Biowin4 (Primary Survey Model) : 3.2164 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4988 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8866 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): 6.56E-017 Pa (4.92E-019 mm Hg) Log Koa (Koawin est ): 24.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57E+010 Octanol/air (Koa) model: 7.18E+011 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 = 9.7739 E-12 cm3/molecule-sec Half-Life = 1.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.132 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 : 2.158E+005 Log Koc: 5.334 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: 2.58 (estimated) Volatilization from Water: Henry LC: 3.18E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.942E+020 hours (1.643E+019 days) Half-Life from Model Lake : 4.301E+021 hours (1.792E+020 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 8.78e-005 26.3 1000 Water 13.8 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 0.138 1.3e+004 0 Persistence Time: 2.43e+003 hr
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