Try beta.chemspider
Indeno[2,1-a]indene-5,10-dione
c1ccc2c(c1)c3=c(c2=O)c4ccccc4c3=O
InChI=1S/C16H8O2/c17-15-11-7-3-1-5-9(11)13-14(15)10-6-2-4-8-12(10)16(13)18/h1-8H
XHXZQUDEFAEGAZ-UHFFFAOYSA-N
CSID:266462, http://www.chemspider.com/Chemical-Structure.266462.html (accessed 19:12, May 14, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.60 (Adapted Stein & Brown method) Melting Pt (deg C): 149.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-007 (Modified Grain method) Subcooled liquid VP: 1.41E-005 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): 35.19 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7059 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 : 1.79E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.660E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -9.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6506 Biowin2 (Non-Linear Model) : 0.2323 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6410 (weeks-months) Biowin4 (Primary Survey Model) : 3.4682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3224 Biowin6 (MITI Non-Linear Model): 0.1750 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7111 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): 0.00188 Pa (1.41E-005 mm Hg) Log Koa (Koawin est ): 12.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0016 Octanol/air (Koa) model: 0.883 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0545 Mackay model : 0.113 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.8172 E-12 cm3/molecule-sec Half-Life = 0.636 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.632 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 631.9 Log Koc: 2.801 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 = 1.097 (BCF = 12.51) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 1.79E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.985E+007 hours (2.077E+006 days) Half-Life from Model Lake : 5.438E+008 hours (2.266E+007 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.000142 1.02 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.705 8.1e+003 0 Persistence Time: 1.83e+003 hr
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