1-Amino-2-methyl-9,10-anthraquinone
Cc1ccc2c(c1N)C(=O)c3ccccc3C2=O
InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3
ZLCUIOWQYBYEBG-UHFFFAOYSA-N
CSID:6447, http://www.chemspider.com/Chemical-Structure.6447.html (accessed 10:38, Sep 22, 2023)
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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.76 (Adapted Stein & Brown method) Melting Pt (deg C): 171.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-008 (Modified Grain method) MP (exp database): 205.5 deg C Subcooled liquid VP: 3.07E-006 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): 0.7148 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.332 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.401 mg/L Wat Sol (Exper. database match) = 0.33 Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.642E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4692 Biowin2 (Non-Linear Model) : 0.0694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4201 (weeks-months) Biowin4 (Primary Survey Model) : 3.2841 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1748 Biowin6 (MITI Non-Linear Model): 0.0544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1699 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): 0.000409 Pa (3.07E-006 mm Hg) Log Koa (Koawin est ): 14.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00733 Octanol/air (Koa) model: 56.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.209 Mackay model : 0.37 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.5889 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.488 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.85 Log Koc: 1.929 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 = 1.598 (BCF = 39.58) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.273E+008 hours (3.03E+007 days) Half-Life from Model Lake : 7.934E+009 hours (3.306E+008 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 1.66e-005 4.98 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.01 8.1e+003 0 Persistence Time: 1.9e+003 hr
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