Try beta.chemspider
Acenaphthoquinone
c1cc2cccc3c2c(c1)C(=O)C3=O
InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
AFPRJLBZLPBTPZ-UHFFFAOYSA-N
CSID:6468, http://www.chemspider.com/Chemical-Structure.6468.html (accessed 18:19, Apr 25, 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) = 2.97 Log Kow (Exper. database match) = 1.95 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.33 (Adapted Stein & Brown method) Melting Pt (deg C): 117.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-007 (Modified Grain method) MP (exp database): 261 deg C Subcooled liquid VP: 0.00013 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): 90.14 log Kow used: 1.95 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.042E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (exp database) Log Kaw used: -6.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6608 Biowin2 (Non-Linear Model) : 0.6039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7966 (weeks ) Biowin4 (Primary Survey Model) : 3.5849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2195 Biowin6 (MITI Non-Linear Model): 0.1179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 0.0173 Pa (0.00013 mm Hg) Log Koa (Koawin est ): 8.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000173 Octanol/air (Koa) model: 0.000156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00621 Mackay model : 0.0137 Octanol/air (Koa) model: 0.0123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.2995 E-12 cm3/molecule-sec Half-Life = 1.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.465 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.02 Log Koc: 1.833 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 = 0.802 (BCF = 6.331) log Kow used: 1.95 (expkow database) Volatilization from Water: Henry LC: 3.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.304E+005 hours (9600 days) Half-Life from Model Lake : 2.514E+006 hours (1.047E+005 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.0834 30.9 1000 Water 23.6 360 1000 Soil 76.2 720 1000 Sediment 0.0792 3.24e+003 0 Persistence Time: 689 hr
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