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- Double-bond stereo
(2E)-1-[2-(Benzyloxy)phenyl]-3-mesityl-2-propen-1-one
Cc1cc(c(c(c1)C)/C=C/C(=O)c2ccccc2OCc3ccccc3)C
InChI=1S/C25H24O2/c1-18-15-19(2)22(20(3)16-18)13-14-24(26)23-11-7-8-12-25(23)27-17-21-9-5-4-6-10-21/h4-16H,17H2,1-3H3/b14-13+
SIKMBWWJHUQIHT-BUHFOSPRSA-N
CSID:4647822, http://www.chemspider.com/Chemical-Structure.4647822.html (accessed 07:49, Jul 9, 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) = 7.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.31 (Adapted Stein & Brown method) Melting Pt (deg C): 189.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-009 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 0.005008 log Kow used: 7.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019741 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 : 1.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.154E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.09 (KowWin est) Log Kaw used: -7.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0087 Biowin2 (Non-Linear Model) : 0.9635 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1283 (months ) Biowin4 (Primary Survey Model) : 3.1876 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1361 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4790 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): 1.63E-005 Pa (1.22E-007 mm Hg) Log Koa (Koawin est ): 14.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.184 Octanol/air (Koa) model: 49.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.869 Mackay model : 0.937 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.9086 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.5686 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.548 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.500 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] Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.646E+005 Log Koc: 5.667 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 = 3.849 (BCF = 7068) log Kow used: 7.09 (estimated) Volatilization from Water: Henry LC: 1.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.419E+005 hours (3.091E+004 days) Half-Life from Model Lake : 8.094E+006 hours (3.372E+005 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.0142 2.77 1000 Water 1.41 1.44e+003 1000 Soil 36.5 2.88e+003 1000 Sediment 62.1 1.3e+004 0 Persistence Time: 5.23e+003 hr
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