Try beta.chemspider
1-Amino-9,10-dioxo-9,10-dihydro-2-anthracenecarbaldehyde
c1ccc2c(c1)C(=O)c3ccc(c(c3C2=O)N)C=O
InChI=1S/C15H9NO3/c16-13-8(7-17)5-6-11-12(13)15(19)10-4-2-1-3-9(10)14(11)18/h1-7H,16H2
QUPVURNJBGAEQX-UHFFFAOYSA-N
CSID:21410, http://www.chemspider.com/Chemical-Structure.21410.html (accessed 03:22, Jul 2, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.17 (Adapted Stein & Brown method) Melting Pt (deg C): 187.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-008 (Modified Grain method) Subcooled liquid VP: 5.78E-007 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): 3.063 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.230E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -12.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6925 Biowin2 (Non-Linear Model) : 0.9783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4864 (weeks-months) Biowin4 (Primary Survey Model) : 3.5291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5032 Biowin6 (MITI Non-Linear Model): 0.3052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6755 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): 7.71E-005 Pa (5.78E-007 mm Hg) Log Koa (Koawin est ): 16.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0389 Octanol/air (Koa) model: 3.72E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.584 Mackay model : 0.757 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2479 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.108 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.671 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.34 Log Koc: 1.015 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 = 0.958 (BCF = 9.085) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 2.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.314E+011 hours (1.381E+010 days) Half-Life from Model Lake : 3.616E+012 hours (1.507E+011 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 6.18e-008 8.22 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.476 8.1e+003 0 Persistence Time: 1.81e+003 hr
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