Try beta.chemspider
2,6-Di(4-pyridinyl)-9,10-anthraquinone
O=C3c1cc(ccc1C(=O)c4cc(c2ccncc2)ccc34)c5ccncc5
InChI=1S/C24H14N2O2/c27-23-19-3-1-17(15-5-9-25-10-6-15)13-21(19)24(28)20-4-2-18(14-22(20)23)16-7-11-26-12-8-16/h1-14H
PAIPBNBDFPWTBF-UHFFFAOYSA-N
CSID:9297144, http://www.chemspider.com/Chemical-Structure.9297144.html (accessed 06:06, Jun 1, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.93 (Adapted Stein & Brown method) Melting Pt (deg C): 245.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-012 (Modified Grain method) Subcooled liquid VP: 4.2E-010 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): 0.0586 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.375E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -14.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2795 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9250 (months ) Biowin4 (Primary Survey Model) : 3.2430 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0824 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0016 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): 5.6E-008 Pa (4.2E-010 mm Hg) Log Koa (Koawin est ): 19.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.6 Octanol/air (Koa) model: 5.92E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8886 E-12 cm3/molecule-sec Half-Life = 2.751 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.007 Hrs 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 : 2.65E+005 Log Koc: 5.423 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 = 1.921 (BCF = 83.46) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 3.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.472E+013 hours (1.447E+012 days) Half-Life from Model Lake : 3.788E+014 hours (1.578E+013 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 4.95e-007 66 1000 Water 7.68 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 7.58 1.3e+004 0 Persistence Time: 3.09e+003 hr
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