1-(5-Ethyl-2,4-dihydroxyphenyl)-2-phenylethanone
CCc1cc(c(cc1O)O)C(=O)Cc2ccccc2
InChI=1S/C16H16O3/c1-2-12-9-13(16(19)10-14(12)17)15(18)8-11-6-4-3-5-7-11/h3-7,9-10,17,19H,2,8H2,1H3
TYEPLJPAMSQUDK-UHFFFAOYSA-N
CSID:745507, http://www.chemspider.com/Chemical-Structure.745507.html (accessed 09:36, Mar 28, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.40 (Adapted Stein & Brown method) Melting Pt (deg C): 167.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-009 (Modified Grain method) Subcooled liquid VP: 2.39E-007 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): 20 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 685.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.366E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -9.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1014 Biowin2 (Non-Linear Model) : 0.9756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5954 (weeks-months) Biowin4 (Primary Survey Model) : 3.4029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1424 Biowin6 (MITI Non-Linear Model): 0.0793 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1673 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): 3.19E-005 Pa (2.39E-007 mm Hg) Log Koa (Koawin est ): 13.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0941 Octanol/air (Koa) model: 6.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.773 Mackay model : 0.883 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0818 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.665E+004 Log Koc: 4.221 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 = 1.722 (BCF = 52.73) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.932E+007 hours (2.472E+006 days) Half-Life from Model Lake : 6.472E+008 hours (2.697E+007 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.00059 1.27 1000 Water 10.6 900 1000 Soil 85 1.8e+003 1000 Sediment 4.39 8.1e+003 0 Persistence Time: 1.91e+003 hr
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