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10-[(3-Fluoro-4-pyridinyl)methyl]-10-(4-pyridinylmethyl)-9(10H)-anthracenone
Fc1c(ccnc1)CC4(c2ccccc2C(=O)c3ccccc34)Cc5ccncc5
InChI=1S/C26H19FN2O/c27-24-17-29-14-11-19(24)16-26(15-18-9-12-28-13-10-18)22-7-3-1-5-20(22)25(30)21-6-2-4-8-23(21)26/h1-14,17H,15-16H2
UAICNOOMIBTSSH-UHFFFAOYSA-N
CSID:8106156, http://www.chemspider.com/Chemical-Structure.8106156.html (accessed 15:20, May 21, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.08 (Adapted Stein & Brown method) Melting Pt (deg C): 222.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-011 (Modified Grain method) Subcooled liquid VP: 8.01E-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): 0.07891 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.065E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -12.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6271 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1079 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9419 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3137 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2829 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): 1.07E-006 Pa (8.01E-009 mm Hg) Log Koa (Koawin est ): 17.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81 Octanol/air (Koa) model: 1.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6136 E-12 cm3/molecule-sec Half-Life = 0.921 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.052 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.533E+007 Log Koc: 7.186 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 = 2.800 (BCF = 630.7) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 1.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.46E+010 hours (2.692E+009 days) Half-Life from Model Lake : 7.047E+011 hours (2.936E+010 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 3.44e-006 22.1 1000 Water 1.72 4.32e+003 1000 Soil 67.6 8.64e+003 1000 Sediment 30.7 3.89e+004 0 Persistence Time: 1.17e+004 hr
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