Try beta.chemspider
1,3-Diphenyl-1,3-propanedione
c1ccc(cc1)C(=O)CC(=O)c2ccccc2
InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2
NZZIMKJIVMHWJC-UHFFFAOYSA-N
CSID:8126, http://www.chemspider.com/Chemical-Structure.8126.html (accessed 09:28, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.79 (Adapted Stein & Brown method) Melting Pt (deg C): 106.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-005 (Modified Grain method) MP (exp database): 70.5 deg C Subcooled liquid VP: 0.000126 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): 232.6 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 421.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.975E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -7.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9106 Biowin2 (Non-Linear Model) : 0.9253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7026 (weeks-months) Biowin4 (Primary Survey Model) : 3.4895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4120 Biowin6 (MITI Non-Linear Model): 0.3428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4396 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): 0.0168 Pa (0.000126 mm Hg) Log Koa (Koawin est ): 9.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000179 Octanol/air (Koa) model: 0.00148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00641 Mackay model : 0.0141 Octanol/air (Koa) model: 0.106 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0803 E-12 cm3/molecule-sec Half-Life = 2.621 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.457 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 335.6 Log Koc: 2.526 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 = 0.396 (BCF = 2.491) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 1.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.693E+005 hours (2.789E+004 days) Half-Life from Model Lake : 7.302E+006 hours (3.042E+005 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 0.0108 62.9 1000 Water 16 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 1.64e+003 hr
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