Try beta.chemspider
1,5-Diphenyl-1,5-pentanedione
c1ccc(cc1)C(=O)CCCC(=O)c2ccccc2
InChI=1S/C17H16O2/c18-16(14-8-3-1-4-9-14)12-7-13-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
YOLLTWVIOASMFW-UHFFFAOYSA-N
CSID:72646, http://www.chemspider.com/Chemical-Structure.72646.html (accessed 05:45, Jun 6, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.00 (Adapted Stein & Brown method) Melting Pt (deg C): 123.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-006 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 23.7 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-009 atm-m3/mole Group Method: 7.92E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.183E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -7.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8973 Biowin2 (Non-Linear Model) : 0.8926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6406 (weeks-months) Biowin4 (Primary Survey Model) : 3.4490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4274 Biowin6 (MITI Non-Linear Model): 0.3540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3877 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): 0.00471 Pa (3.53E-005 mm Hg) Log Koa (Koawin est ): 10.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000637 Octanol/air (Koa) model: 0.00826 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0225 Mackay model : 0.0485 Octanol/air (Koa) model: 0.398 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9208 E-12 cm3/molecule-sec Half-Life = 1.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1142 Log Koc: 3.058 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 = 1.153 (BCF = 14.21) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 7.92E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.174E+006 hours (4.893E+004 days) Half-Life from Model Lake : 1.281E+007 hours (5.338E+005 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.00597 28.8 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.844 8.1e+003 0 Persistence Time: 1.83e+003 hr
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