Try beta.chemspider
1-Amino-4-anilino-2-bromo-9,10-anthraquinone
c1ccc(cc1)Nc2cc(c(c3c2C(=O)c4ccccc4C3=O)N)Br
InChI=1S/C20H13BrN2O2/c21-14-10-15(23-11-6-2-1-3-7-11)16-17(18(14)22)20(25)13-9-5-4-8-12(13)19(16)24/h1-10,23H,22H2
BMIJUARACLJZMP-UHFFFAOYSA-N
CSID:66682, http://www.chemspider.com/Chemical-Structure.66682.html (accessed 15:40, Apr 29, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.70 (Adapted Stein & Brown method) Melting Pt (deg C): 232.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-011 (Modified Grain method) Subcooled liquid VP: 2.24E-009 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): 0.001167 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.09605 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.808E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -14.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1242 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9013 (months ) Biowin4 (Primary Survey Model) : 2.8706 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2887 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2395 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): 2.99E-007 Pa (2.24E-009 mm Hg) Log Koa (Koawin est ): 20.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10 Octanol/air (Koa) model: 1.28E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5911 Log Koc: 3.772 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 = 3.285 (BCF = 1926) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 8.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.33E+013 hours (5.541E+011 days) Half-Life from Model Lake : 1.451E+014 hours (6.045E+012 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 1.29e-007 1.28 1000 Water 1.87 1.44e+003 1000 Soil 46.9 2.88e+003 1000 Sediment 51.2 1.3e+004 0 Persistence Time: 5.61e+003 hr
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