Try beta.chemspider
2-Benzylidene-1,3-diphenyl-1,3-propanedione
c1ccc(cc1)C=C(C(=O)c2ccccc2)C(=O)c3ccccc3
InChI=1S/C22H16O2/c23-21(18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)22(24)19-14-8-3-9-15-19/h1-16H
XWLSHEYUYYYBBQ-UHFFFAOYSA-N
CSID:191673, http://www.chemspider.com/Chemical-Structure.191673.html (accessed 13:20, Apr 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.96 (Adapted Stein & Brown method) Melting Pt (deg C): 173.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-008 (Modified Grain method) Subcooled liquid VP: 5.85E-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): 1.339 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.249E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -9.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9968 Biowin2 (Non-Linear Model) : 0.9554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5299 (weeks-months) Biowin4 (Primary Survey Model) : 3.3673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1478 Biowin6 (MITI Non-Linear Model): 0.0477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7981 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): 7.8E-005 Pa (5.85E-007 mm Hg) Log Koa (Koawin est ): 13.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0385 Octanol/air (Koa) model: 11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.581 Mackay model : 0.755 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.0333 E-12 cm3/molecule-sec Half-Life = 0.667 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.005 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.387E+004 Log Koc: 4.378 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 = 1.967 (BCF = 92.72) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.334E+007 hours (2.222E+006 days) Half-Life from Model Lake : 5.819E+008 hours (2.425E+007 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.00037 7.2 1000 Water 9.88 900 1000 Soil 81.8 1.8e+003 1000 Sediment 8.3 8.1e+003 0 Persistence Time: 2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight