2,4-Diacetyl-5-hydroxy-5-methyl-3-(3,4,5-trimethoxyphenyl)cyclohexanone
CC(=O)C1C(C(C(CC1=O)(C)O)C(=O)C)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C20H26O7/c1-10(21)16-13(23)9-20(3,24)18(11(2)22)17(16)12-7-14(25-4)19(27-6)15(8-12)26-5/h7-8,16-18,24H,9H2,1-6H3
DBZYPUKSCVZPGL-UHFFFAOYSA-N
CSID:2229712, http://www.chemspider.com/Chemical-Structure.2229712.html (accessed 06:19, Mar 29, 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) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.40 (Adapted Stein & Brown method) Melting Pt (deg C): 206.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-012 (Modified Grain method) Subcooled liquid VP: 4.85E-010 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): 8085 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20930 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.591E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -18.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8543 Biowin2 (Non-Linear Model) : 0.8670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8341 (months ) Biowin4 (Primary Survey Model) : 3.2445 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6466 Biowin6 (MITI Non-Linear Model): 0.2820 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9305 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): 6.47E-008 Pa (4.85E-010 mm Hg) Log Koa (Koawin est ): 18.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.4 Octanol/air (Koa) model: 5.81E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.6618 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103.1 Log Koc: 2.013 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 = 0.500 (BCF = 3.162) log Kow used: 0.26 (estimated) Volatilization from Water: Henry LC: 1.88E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.058E+016 hours (2.524E+015 days) Half-Life from Model Lake : 6.609E+017 hours (2.754E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.36e-010 1.05 1000 Water 48.2 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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