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7-[(3-Aminobenzoyl)amino]-4-hydroxy-2-naphthalenesulfonic acid
c1cc(cc(c1)N)C(=O)Nc2ccc3c(c2)cc(cc3O)S(=O)(=O)O
InChI=1S/C17H14N2O5S/c18-12-3-1-2-10(6-12)17(21)19-13-4-5-15-11(7-13)8-14(9-16(15)20)25(22,23)24/h1-9,20H,18H2,(H,19,21)(H,22,23,24)
XONNZQRHMVHLNV-UHFFFAOYSA-N
CSID:60397, http://www.chemspider.com/Chemical-Structure.60397.html (accessed 07:49, Jun 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) = -0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.98 (Adapted Stein & Brown method) Melting Pt (deg C): 287.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-018 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 39.04 log Kow used: -0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9355e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.488E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.68 (KowWin est) Log Kaw used: -22.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4454 Biowin2 (Non-Linear Model) : 0.1954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4166 (weeks-months) Biowin4 (Primary Survey Model) : 3.4891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2248 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1646 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): 2.25E-013 Pa (1.69E-015 mm Hg) Log Koa (Koawin est ): 21.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+007 Octanol/air (Koa) model: 6.12E+008 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 = 74.5656 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.721 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 : 770.4 Log Koc: 2.887 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: -0.68 (estimated) Volatilization from Water: Henry LC: 2.05E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.407E+020 hours (2.253E+019 days) Half-Life from Model Lake : 5.898E+021 hours (2.458E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.16e-008 3.44 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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