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9H-Benzo[gh]tetraphen-9-one
c1ccc2c(c1)cc3c4=CC=CC(=O)c4cc5c3c2ccc5
InChI=1S/C21H12O/c22-20-10-4-8-16-18(20)12-14-6-3-9-17-15-7-2-1-5-13(15)11-19(16)21(14)17/h1-12H
IUSQNVVVYXUKMM-UHFFFAOYSA-N
CSID:31591, http://www.chemspider.com/Chemical-Structure.31591.html (accessed 11:51, Jul 7, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.56 (Adapted Stein & Brown method) Melting Pt (deg C): 186.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-009 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 0.06215 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0049316 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 : 7.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.149E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -7.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6209 Biowin2 (Non-Linear Model) : 0.1939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5572 (weeks-months) Biowin4 (Primary Survey Model) : 3.4211 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0864 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6133 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): 4.51E-005 Pa (3.38E-007 mm Hg) Log Koa (Koawin est ): 12.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0666 Octanol/air (Koa) model: 0.851 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.4286 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.304 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.127 Min Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.356E+005 Log Koc: 5.132 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 = 3.177 (BCF = 1502) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 7.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.297E+006 hours (5.403E+004 days) Half-Life from Model Lake : 1.415E+007 hours (5.894E+005 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.00523 0.216 1000 Water 10.5 900 1000 Soil 63.8 1.8e+003 1000 Sediment 25.7 8.1e+003 0 Persistence Time: 1.59e+003 hr
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