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- Double-bond stereo
(2E)-1-(4-Methylphenyl)-3-[5-(4-methylphenyl)-2-furyl]-2-propen-1-one
Cc1ccc(cc1)c2ccc(o2)/C=C/C(=O)c3ccc(cc3)C
InChI=1S/C21H18O2/c1-15-3-7-17(8-4-15)20(22)13-11-19-12-14-21(23-19)18-9-5-16(2)6-10-18/h3-14H,1-2H3/b13-11+
VQBFAYRUKOWPKI-ACCUITESSA-N
CSID:4685162, http://www.chemspider.com/Chemical-Structure.4685162.html (accessed 09:24, May 1, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.98 (Adapted Stein & Brown method) Melting Pt (deg C): 165.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-006 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): 0.1119 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13391 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 : 2.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.650E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -6.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7198 Biowin2 (Non-Linear Model) : 0.3581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3588 (weeks-months) Biowin4 (Primary Survey Model) : 3.2522 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1078 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4007 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 11.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 0.216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.9524 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 97.6124 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.352 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.315 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.929E+005 Log Koc: 5.285 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 = 2.992 (BCF = 981.9) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 2.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.714E+004 hours (1964 days) Half-Life from Model Lake : 5.144E+005 hours (2.143E+004 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.0356 2.45 1000 Water 4.37 900 1000 Soil 40.9 1.8e+003 1000 Sediment 54.7 8.1e+003 0 Persistence Time: 2.52e+003 hr
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