5,9-Diphenyl-7H-dibenzo[a,c][9]annulen-7-one
c1ccc(cc1)C2=CC(=O)C=C(c3ccccc3-c4c2cccc4)c5ccccc5
InChI=1S/C29H20O/c30-23-19-28(21-11-3-1-4-12-21)26-17-9-7-15-24(26)25-16-8-10-18-27(25)29(20-23)22-13-5-2-6-14-22/h1-20H
NIFXUUWBVOZJHT-UHFFFAOYSA-N
CSID:4425595, http://www.chemspider.com/Chemical-Structure.4425595.html (accessed 12:08, Apr 20, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.30 (Adapted Stein & Brown method) Melting Pt (deg C): 237.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-012 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.002482 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00022458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -9.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8275 Biowin2 (Non-Linear Model) : 0.6669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3711 (weeks-months) Biowin4 (Primary Survey Model) : 3.2806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1536 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9842 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): 1.69E-007 Pa (1.27E-009 mm Hg) Log Koa (Koawin est ): 15.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.7 Octanol/air (Koa) model: 271 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.8656 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.811 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.399998 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.743 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.779E+007 Log Koc: 7.250 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 = 3.878 (BCF = 7545) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 1.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.948E+007 hours (2.478E+006 days) Half-Life from Model Lake : 6.489E+008 hours (2.704E+007 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.00838 0.474 1000 Water 4.28 900 1000 Soil 38 1.8e+003 1000 Sediment 57.7 8.1e+003 0 Persistence Time: 2.46e+003 hr
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