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- Double-bond stereo
(2E)-1-(9H-Fluoren-2-yl)-3-phenyl-2-propen-1-one
O=C(\C=C\c1ccccc1)c4ccc3c2ccccc2Cc3c4
InChI=1S/C22H16O/c23-22(13-10-16-6-2-1-3-7-16)18-11-12-21-19(15-18)14-17-8-4-5-9-20(17)21/h1-13,15H,14H2/b13-10+
MAVZHMXPCYKKNA-JLHYYAGUSA-N
CSID:5454402, http://www.chemspider.com/Chemical-Structure.5454402.html (accessed 02:39, Jul 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.24 (Adapted Stein & Brown method) Melting Pt (deg C): 159.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-008 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 0.3392 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0087319 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 : 1.27E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.186E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -6.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7960 Biowin2 (Non-Linear Model) : 0.6734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4689 (weeks-months) Biowin4 (Primary Survey Model) : 3.3343 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0026 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6859 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): 0.000253 Pa (1.9E-006 mm Hg) Log Koa (Koawin est ): 11.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.3 Mackay model : 0.486 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.2473 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 156.9073 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.832 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.818 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 15.510000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 16.559999 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.773 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.661 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.487E+005 Log Koc: 5.172 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 = 3.429 (BCF = 2687) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 1.27E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.937E+004 hours (3307 days) Half-Life from Model Lake : 8.66E+005 hours (3.608E+004 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 0.0189 0.859 1000 Water 8.02 900 1000 Soil 53 1.8e+003 1000 Sediment 39 8.1e+003 0 Persistence Time: 1.85e+003 hr
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