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1-(4-Methylphenyl)-3-phenyl-1,3-propanedione
Cc1ccc(cc1)C(=O)CC(=O)c2ccccc2
InChI=1S/C16H14O2/c1-12-7-9-14(10-8-12)16(18)11-15(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
NWJSOXKGXZRQNV-UHFFFAOYSA-N
CSID:682910, http://www.chemspider.com/Chemical-Structure.682910.html (accessed 22:46, May 9, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.39 (Adapted Stein & Brown method) Melting Pt (deg C): 119.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.77E-006 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 66.59 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 133.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.659E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -7.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8305 Biowin2 (Non-Linear Model) : 0.7494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5748 (weeks-months) Biowin4 (Primary Survey Model) : 3.3959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4035 Biowin6 (MITI Non-Linear Model): 0.2955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9342 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): 0.00892 Pa (6.69E-005 mm Hg) Log Koa (Koawin est ): 10.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000336 Octanol/air (Koa) model: 0.00479 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.012 Mackay model : 0.0262 Octanol/air (Koa) model: 0.277 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0791 E-12 cm3/molecule-sec Half-Life = 1.511 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.131 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 543.5 Log Koc: 2.735 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 = 0.818 (BCF = 6.573) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 1.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.276E+005 hours (2.615E+004 days) Half-Life from Model Lake : 6.847E+006 hours (2.853E+005 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.011 36.3 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.331 8.1e+003 0 Persistence Time: 1.78e+003 hr
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