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1-(3-Fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-1,3-propanedione
Cc1ccc(c(c1)C(=O)CC(=O)c2cccc(c2)F)O
InChI=1S/C16H13FO3/c1-10-5-6-14(18)13(7-10)16(20)9-15(19)11-3-2-4-12(17)8-11/h2-8,18H,9H2,1H3
WDTPYUPMJGKEMJ-UHFFFAOYSA-N
CSID:678445, http://www.chemspider.com/Chemical-Structure.678445.html (accessed 16:09, May 11, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.55 (Adapted Stein & Brown method) Melting Pt (deg C): 150.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-007 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 61.56 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3771.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.449E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -8.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0079 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1271 (months ) Biowin4 (Primary Survey Model) : 3.3951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3676 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8808 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): 0.000325 Pa (2.44E-006 mm Hg) Log Koa (Koawin est ): 11.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00922 Octanol/air (Koa) model: 0.0991 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.25 Mackay model : 0.425 Octanol/air (Koa) model: 0.888 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.0735 E-12 cm3/molecule-sec Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.285 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1455 Log Koc: 3.163 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 = 1.201 (BCF = 15.87) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 2.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.391E+006 hours (1.83E+005 days) Half-Life from Model Lake : 4.791E+007 hours (1.996E+006 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 0.00147 6.57 1000 Water 9.14 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.915 1.3e+004 0 Persistence Time: 2.82e+003 hr
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