1-(Methylamino)-9,10-anthraquinone
CNc1cccc2c1C(=O)c3ccccc3C2=O
InChI=1S/C15H11NO2/c1-16-12-8-4-7-11-13(12)15(18)10-6-3-2-5-9(10)14(11)17/h2-8,16H,1H3
SVTDYSXXLJYUTM-UHFFFAOYSA-N
CSID:6450, http://www.chemspider.com/Chemical-Structure.6450.html (accessed 07:43, Sep 25, 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 Log Kow (Exper. database match) = 4.10 Exper. Ref: Baughman,GL & Weber,EJ (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.88 (Adapted Stein & Brown method) Melting Pt (deg C): 152.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-007 (Modified Grain method) MP (exp database): 171 deg C VP (exp database): 7.00E-09 mm Hg at 25 deg C Subcooled liquid VP: 1.95E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.6801 log Kow used: 4.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.119 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.641 mg/L Wat Sol (Exper. database match) = 0.12 Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-012 atm-m3/mole Group Method: Incomplete Exper Database: 2.97E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.405E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (exp database) Log Kaw used: -5.916 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4145 Biowin2 (Non-Linear Model) : 0.0402 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4949 (weeks-months) Biowin4 (Primary Survey Model) : 3.3526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1420 Biowin6 (MITI Non-Linear Model): 0.0464 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9731 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): 2.6E-005 Pa (1.95E-007 mm Hg) Log Koa (Koawin est ): 10.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.115 Octanol/air (Koa) model: 0.00255 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.806 Mackay model : 0.902 Octanol/air (Koa) model: 0.169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4048 E-12 cm3/molecule-sec Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.974 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.5 Log Koc: 1.872 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 = 1.617 (BCF = 41.4) log Kow used: 4.10 (expkow database) Volatilization from Water: Henry LC: 2.97E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.037E+004 hours (1265 days) Half-Life from Model Lake : 3.314E+005 hours (1.381E+004 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.156 13.9 1000 Water 12.7 900 1000 Soil 83.4 1.8e+003 1000 Sediment 3.78 8.1e+003 0 Persistence Time: 1.56e+003 hr
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