- Double-bond stereo
3-Hydroxy-4-[(2Z)-2-(2-oxo-4-sulfo-1(2H)-naphthalenylidene)hydrazino]-2-naphthoic acid
c1ccc2c(c1)cc(c(c2N/N=C\3/c4ccccc4C(=CC3=O)S(=O)(=O)O)O)C(=O)O
InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,23,25H,(H,26,27)(H,28,29,30)/b22-18-
ULIVOAKVRBXKKS-PYCFMQQDSA-N
CSID:4737371, http://www.chemspider.com/Chemical-Structure.4737371.html (accessed 23:09, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.54 (Adapted Stein & Brown method) Melting Pt (deg C): 313.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-020 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 3.009 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1370.3 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 : 8.72E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.259E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -20.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9467 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5447 (weeks-months) Biowin4 (Primary Survey Model) : 3.4176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0469 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1419 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): 3.93E-015 Pa (2.95E-017 mm Hg) Log Koa (Koawin est ): 22.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E+008 Octanol/air (Koa) model: 2.62E+009 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 = 224.0340 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 2694 Log Koc: 3.430 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: 1.58 (estimated) Volatilization from Water: Henry LC: 8.72E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.406E+019 hours (5.858E+017 days) Half-Life from Model Lake : 1.534E+020 hours (6.39E+018 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 7.26e-005 1.05 1000 Water 31.3 900 1000 Soil 68.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight