- Double-bond stereo
(2E)-3-[4-(Allyloxy)phenyl]-1-[4-(pentyloxy)phenyl]-2-propen-1-one
CCCCCOc1ccc(cc1)C(=O)/C=C/c2ccc(cc2)OCC=C
InChI=1S/C23H26O3/c1-3-5-6-18-26-22-14-10-20(11-15-22)23(24)16-9-19-7-12-21(13-8-19)25-17-4-2/h4,7-16H,2-3,5-6,17-18H2,1H3/b16-9+
CWHCKEMPCYSRSK-CXUHLZMHSA-N
CSID:4793224, http://www.chemspider.com/Chemical-Structure.4793224.html (accessed 13:01, Mar 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.76 (Adapted Stein & Brown method) Melting Pt (deg C): 171.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-008 (Modified Grain method) Subcooled liquid VP: 5.58E-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): 0.01342 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0058129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.910E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -6.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9598 Biowin2 (Non-Linear Model) : 0.9805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5843 (weeks-months) Biowin4 (Primary Survey Model) : 3.7432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5219 Biowin6 (MITI Non-Linear Model): 0.3010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5982 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): 7.44E-005 Pa (5.58E-007 mm Hg) Log Koa (Koawin est ): 13.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0403 Octanol/air (Koa) model: 7.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.593 Mackay model : 0.763 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.3153 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 107.9753 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.189 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.250000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.161E+004 Log Koc: 4.855 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 = 3.565 (BCF = 3670) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 3.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.311E+005 hours (1.38E+004 days) Half-Life from Model Lake : 3.613E+006 hours (1.505E+005 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.0159 2.03 1000 Water 2.25 900 1000 Soil 36.4 1.8e+003 1000 Sediment 61.4 8.1e+003 0 Persistence Time: 3.33e+003 hr
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