Try beta.chemspider
1,2,3,4-Tetrahydro-9,10-anthracenedione
c1ccc2c(c1)C(=O)C3=C(C2=O)CCCC3
InChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-2,5-6H,3-4,7-8H2
OTBHDFWQZHPNPU-UHFFFAOYSA-N
CSID:190099, http://www.chemspider.com/Chemical-Structure.190099.html (accessed 07:27, Jun 5, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.12 (Adapted Stein & Brown method) Melting Pt (deg C): 124.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.16E-006 (Modified Grain method) Subcooled liquid VP: 8.94E-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): 59.42 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.629 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 : 3.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.305E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -6.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6602 Biowin2 (Non-Linear Model) : 0.2867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6852 (weeks-months) Biowin4 (Primary Survey Model) : 3.4971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4280 Biowin6 (MITI Non-Linear Model): 0.3756 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8095 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): 0.0119 Pa (8.94E-005 mm Hg) Log Koa (Koawin est ): 10.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000252 Octanol/air (Koa) model: 0.00304 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00901 Mackay model : 0.0197 Octanol/air (Koa) model: 0.196 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.3729 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.893 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.5 Log Koc: 2.092 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 = 0.988 (BCF = 9.727) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 3.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.269E+005 hours (9452 days) Half-Life from Model Lake : 2.475E+006 hours (1.031E+005 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 0.00917 0.294 1000 Water 16.5 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.713 8.1e+003 0 Persistence Time: 1.21e+003 hr
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