1-(4-Methoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-1,3-propanedione
CC(C)(C)c1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)OC
InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
XNEFYCZVKIDDMS-UHFFFAOYSA-N
CSID:46261, http://www.chemspider.com/Chemical-Structure.46261.html (accessed 07:27, Sep 25, 2023)
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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.26 (Adapted Stein & Brown method) Melting Pt (deg C): 155.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-006 (Modified Grain method) MP (exp database): 83.5 deg C Subcooled liquid VP: 4.95E-006 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): 1.517 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.662E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -8.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5614 Biowin2 (Non-Linear Model) : 0.1443 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1980 (months ) Biowin4 (Primary Survey Model) : 3.2792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4038 Biowin6 (MITI Non-Linear Model): 0.1710 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1597 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): 0.00066 Pa (4.95E-006 mm Hg) Log Koa (Koawin est ): 12.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00455 Octanol/air (Koa) model: 0.971 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.267 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3757 E-12 cm3/molecule-sec Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.058 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1705 Log Koc: 3.232 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 = 1.929 (BCF = 84.9) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.158E+006 hours (2.149E+005 days) Half-Life from Model Lake : 5.626E+007 hours (2.344E+006 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.000907 10.1 1000 Water 7.67 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.75 1.3e+004 0 Persistence Time: 3.09e+003 hr
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