Try beta.chemspider
2-(4-Biphenylyl)-1,4-naphthoquinone
c1ccc(cc1)c2ccc(cc2)C3=CC(=O)c4ccccc4C3=O
InChI=1S/C22H14O2/c23-21-14-20(22(24)19-9-5-4-8-18(19)21)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-14H
LCXDLHMOXPLXSG-UHFFFAOYSA-N
CSID:1151237, http://www.chemspider.com/Chemical-Structure.1151237.html (accessed 15:18, Jun 16, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.69 (Adapted Stein & Brown method) Melting Pt (deg C): 204.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-010 (Modified Grain method) Subcooled liquid VP: 5.61E-008 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): 0.3956 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.350E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -9.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7415 Biowin2 (Non-Linear Model) : 0.3763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4904 (weeks-months) Biowin4 (Primary Survey Model) : 3.3604 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1373 Biowin6 (MITI Non-Linear Model): 0.0401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0436 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): 7.48E-006 Pa (5.61E-008 mm Hg) Log Koa (Koawin est ): 14.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.401 Octanol/air (Koa) model: 137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9664 E-12 cm3/molecule-sec Half-Life = 0.595 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.144 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.338E+004 Log Koc: 4.369 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 = 2.455 (BCF = 285.3) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 6.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.524E+008 hours (6.348E+006 days) Half-Life from Model Lake : 1.662E+009 hours (6.925E+007 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.00085 6.83 1000 Water 7.17 900 1000 Soil 68.2 1.8e+003 1000 Sediment 24.6 8.1e+003 0 Persistence Time: 2.4e+003 hr
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