Try beta.chemspider
Tetracyclo[20.4.0.0~4,9~.0~5,26~]hexacosa-1(26),2,4,6,8,22,24-heptaene-15,16-dione
c1cc2c3ccc4c(cccc4c3c1)CCCCCC(=O)C(=O)CCCCC2
InChI=1S/C26H28O2/c27-25-15-5-1-3-9-19-11-7-13-23-21(19)17-18-22-20(12-8-14-24(22)23)10-4-2-6-16-26(25)28/h7-8,11-14,17-18H,1-6,9-10,15-16H2
VCCFXIPAPPWUDM-UHFFFAOYSA-N
CSID:2033042, http://www.chemspider.com/Chemical-Structure.2033042.html (accessed 19:29, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.90 (Adapted Stein & Brown method) Melting Pt (deg C): 234.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.99E-012 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 0.0008171 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.393E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -7.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6795 Biowin2 (Non-Linear Model) : 0.2448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2263 (months ) Biowin4 (Primary Survey Model) : 3.1732 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2839 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1310 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): 2.2E-007 Pa (1.65E-009 mm Hg) Log Koa (Koawin est ): 14.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 44.5 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 = 57.9892 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.213 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.37E+005 Log Koc: 5.528 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 = 4.379 (BCF = 2.393e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 5.37E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.104E+006 hours (8.768E+004 days) Half-Life from Model Lake : 2.296E+007 hours (9.565E+005 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.0355 4.43 1000 Water 1.77 1.44e+003 1000 Soil 34.5 2.88e+003 1000 Sediment 63.7 1.3e+004 0 Persistence Time: 4.64e+003 hr
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