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- Double-bond stereo
(2E)-1-[2-(Benzyloxy)phenyl]-3-cyclohexyl-2-propen-1-one
c1ccc(cc1)COc2ccccc2C(=O)/C=C/C3CCCCC3
InChI=1S/C22H24O2/c23-21(16-15-18-9-3-1-4-10-18)20-13-7-8-14-22(20)24-17-19-11-5-2-6-12-19/h2,5-8,11-16,18H,1,3-4,9-10,17H2/b16-15+
GWHBAELYCNPWES-FOCLMDBBSA-N
CSID:4647831, http://www.chemspider.com/Chemical-Structure.4647831.html (accessed 00:37, Apr 25, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.14 (Adapted Stein & Brown method) Melting Pt (deg C): 159.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-008 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 0.02623 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072736 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 : 7.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.016E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -5.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8618 Biowin2 (Non-Linear Model) : 0.8862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4325 (weeks-months) Biowin4 (Primary Survey Model) : 3.4452 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2135 Biowin6 (MITI Non-Linear Model): 0.0757 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7335 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): 0.000203 Pa (1.52E-006 mm Hg) Log Koa (Koawin est ): 12.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0148 Octanol/air (Koa) model: 0.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.348 Mackay model : 0.542 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.8856 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 62.5456 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.143 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.052 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.049E+005 Log Koc: 5.021 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 = 3.464 (BCF = 2913) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 7.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.489E+004 hours (620.4 days) Half-Life from Model Lake : 1.626E+005 hours (6774 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 0.0507 3.94 1000 Water 2.58 900 1000 Soil 33 1.8e+003 1000 Sediment 64.3 8.1e+003 0 Persistence Time: 2.98e+003 hr
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