Try beta.chemspider
8-Amino-5-{2-[4'-oxo-1,1'-bi(2,5-cyclohexadien-1-yliden)-4-ylidene]hydrazino}-2-naphthalenesulfonic acid
c1cc2c(ccc(c2cc1S(=O)(=O)O)N)NN=C3C=CC(=C4C=CC(=O)C=C4)C=C3
InChI=1S/C22H17N3O4S/c23-21-11-12-22(19-10-9-18(13-20(19)21)30(27,28)29)25-24-16-5-1-14(2-6-16)15-3-7-17(26)8-4-15/h1-13,25H,23H2,(H,27,28,29)
AXIRIZYXTTUJAW-UHFFFAOYSA-N
CSID:4508843, http://www.chemspider.com/Chemical-Structure.4508843.html (accessed 18:21, Apr 26, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.27 (Adapted Stein & Brown method) Melting Pt (deg C): 289.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-018 (Modified Grain method) Subcooled liquid VP: 1.23E-015 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): 0.7962 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 322.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Hydrazines-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.774E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -18.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0972 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2570 (weeks-months) Biowin4 (Primary Survey Model) : 3.1336 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4630 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2758 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): 1.64E-013 Pa (1.23E-015 mm Hg) Log Koa (Koawin est ): 19.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+007 Octanol/air (Koa) model: 2.44E+007 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 = 402.9777 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.111 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.335000 E-17 cm3/molecule-sec Half-Life = 0.858 Days (at 7E11 mol/cm3) Half-Life = 20.602 Hrs 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 : 9.634E+004 Log Koc: 4.984 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: 1.71 (estimated) Volatilization from Water: Henry LC: 1.26E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.517E+016 hours (3.965E+015 days) Half-Life from Model Lake : 1.038E+018 hours (4.326E+016 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.000205 0.618 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.27e+003 hr
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