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2-Benzoyl-5,5-dimethyl-1,3-cyclohexanedione
CC1(CC(=O)C(C(=O)C1)C(=O)c2ccccc2)C
InChI=1S/C15H16O3/c1-15(2)8-11(16)13(12(17)9-15)14(18)10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3
AHLHHZCMZTZXII-UHFFFAOYSA-N
CSID:689437, http://www.chemspider.com/Chemical-Structure.689437.html (accessed 12:35, Apr 26, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.74 (Adapted Stein & Brown method) Melting Pt (deg C): 135.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-006 (Modified Grain method) Subcooled liquid VP: 3.39E-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): 10.36 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.191E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -9.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5959 Biowin2 (Non-Linear Model) : 0.1489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4018 (weeks-months) Biowin4 (Primary Survey Model) : 3.2801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5000 Biowin6 (MITI Non-Linear Model): 0.3443 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2925 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): 0.00452 Pa (3.39E-005 mm Hg) Log Koa (Koawin est ): 13.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000664 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0234 Mackay model : 0.0504 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6537 E-12 cm3/molecule-sec Half-Life = 2.298 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0369 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 395.7 Log Koc: 2.597 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 = 1.517 (BCF = 32.86) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 4.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.998E+008 hours (8.325E+006 days) Half-Life from Model Lake : 2.18E+009 hours (9.082E+007 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 3.41e-005 55.2 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.41 8.1e+003 0 Persistence Time: 1.89e+003 hr
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