Try beta.chemspider
1-Amino-4-({4-[(methylamino)methyl]phenyl}amino)-9,10-dioxo-9,10-dihydro-2-anthracenesulfonic acid
CNCc1ccc(cc1)Nc2cc(c(c3c2C(=O)c4ccccc4C3=O)N)S(=O)(=O)O
InChI=1S/C22H19N3O5S/c1-24-11-12-6-8-13(9-7-12)25-16-10-17(31(28,29)30)20(23)19-18(16)21(26)14-4-2-3-5-15(14)22(19)27/h2-10,24-25H,11,23H2,1H3,(H,28,29,30)
YCUWKANYCKONNX-UHFFFAOYSA-N
CSID:95546, http://www.chemspider.com/Chemical-Structure.95546.html (accessed 23:12, Apr 25, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.08 (Adapted Stein & Brown method) Melting Pt (deg C): 301.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-019 (Modified Grain method) Subcooled liquid VP: 1.82E-016 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): 0.4438 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.907E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -23.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0155 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0842 (months ) Biowin4 (Primary Survey Model) : 3.0203 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5952 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6487 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): 2.43E-014 Pa (1.82E-016 mm Hg) Log Koa (Koawin est ): 25.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+008 Octanol/air (Koa) model: 1.36E+013 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 = 272.1145 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.301 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 848.5 Log Koc: 2.929 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: 1.76 (estimated) Volatilization from Water: Henry LC: 2.55E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.802E+022 hours (2.001E+021 days) Half-Life from Model Lake : 5.239E+023 hours (2.183E+022 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 2.32e-009 0.943 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
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