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- Double-bond stereo
(2E)-1-(4-Methylphenyl)-3,5-diphenyl-2-pentene-1,5-dione
Cc1ccc(cc1)C(=O)/C=C(\CC(=O)c2ccccc2)/c3ccccc3
InChI=1S/C24H20O2/c1-18-12-14-21(15-13-18)24(26)17-22(19-8-4-2-5-9-19)16-23(25)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3/b22-17+
UJEOYHZLFAXKKH-OQKWZONESA-N
CSID:4521555, http://www.chemspider.com/Chemical-Structure.4521555.html (accessed 16:51, May 5, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.16 (Adapted Stein & Brown method) Melting Pt (deg C): 180.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-009 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 0.1183 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21507 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.405E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -8.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9100 Biowin2 (Non-Linear Model) : 0.8091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3711 (weeks-months) Biowin4 (Primary Survey Model) : 3.2534 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1470 Biowin6 (MITI Non-Linear Model): 0.0396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2667 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): 2.07E-005 Pa (1.55E-007 mm Hg) Log Koa (Koawin est ): 14.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.145 Octanol/air (Koa) model: 43.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.84 Mackay model : 0.921 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.5024 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.249 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.984E+004 Log Koc: 4.844 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 = 2.767 (BCF = 584.5) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 5.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.023E+007 hours (8.429E+005 days) Half-Life from Model Lake : 2.207E+008 hours (9.195E+006 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.00192 1.54 1000 Water 5.07 900 1000 Soil 56.6 1.8e+003 1000 Sediment 38.3 8.1e+003 0 Persistence Time: 2.8e+003 hr
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