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5-Amino-3-[(4-nitrophenyl)hydrazono]-4-oxo-3,4-dihydro-2,7-naphthalenedisulfonic acid
NC1=CC(=CC2C=C(C(=NNC3C=CC(=CC=3)[N+]([O-])=O)C(=O)C=21)S(O)(=O)=O)S(O)(=O)=O
InChI=1S/C16H12N4O9S2/c17-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)19-18-9-1-3-10(4-2-9)20(22)23/h1-7,18H,17H2,(H,24,25,26)(H,27,28,29)
RGCSFKXIUBEAFV-UHFFFAOYSA-N
CSID:5193518, http://www.chemspider.com/Chemical-Structure.5193518.html (accessed 15:49, Jun 14, 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) = -1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 759.82 (Adapted Stein & Brown method) Melting Pt (deg C): 333.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-023 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 87.4 log Kow used: -1.49 (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: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.589E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.49 (KowWin est) Log Kaw used: -25.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1228 Biowin2 (Non-Linear Model) : 0.0626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1718 (months ) Biowin4 (Primary Survey Model) : 3.1317 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8313 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0706 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): 2.16E-017 Pa (1.62E-019 mm Hg) Log Koa (Koawin est ): 23.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+011 Octanol/air (Koa) model: 1.44E+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 = 112.2356 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.144 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 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 : 3655 Log Koc: 3.563 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: -1.49 (estimated) Volatilization from Water: Henry LC: 1.35E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.386E+023 hours (3.911E+022 days) Half-Life from Model Lake : 1.024E+025 hours (4.266E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.45e-007 1.95 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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