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- Double-bond stereo
(2E)-1-(4-Cyclohexylphenyl)-3-phenyl-2-propen-1-one
c1ccc(cc1)/C=C/C(=O)c2ccc(cc2)C3CCCCC3
InChI=1S/C21H22O/c22-21(16-11-17-7-3-1-4-8-17)20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1,3-4,7-8,11-16,18H,2,5-6,9-10H2/b16-11+
PSNXNXUTCMQGHA-LFIBNONCSA-N
CSID:4752528, http://www.chemspider.com/Chemical-Structure.4752528.html (accessed 03:00, May 2, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.48 (Adapted Stein & Brown method) Melting Pt (deg C): 139.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-007 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 0.04128 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1439 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 : 4.65E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.749E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -4.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7989 Biowin2 (Non-Linear Model) : 0.6917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months) Biowin4 (Primary Survey Model) : 3.3429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1411 Biowin6 (MITI Non-Linear Model): 0.0801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0250 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): 0.000771 Pa (5.78E-006 mm Hg) Log Koa (Koawin est ): 11.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00389 Octanol/air (Koa) model: 0.0381 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.123 Mackay model : 0.237 Octanol/air (Koa) model: 0.753 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7904 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 38.4504 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.586 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.338 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): 0.18 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.356E+005 Log Koc: 5.132 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 = 3.445 (BCF = 2788) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 4.65E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2147 hours (89.48 days) Half-Life from Model Lake : 2.357E+004 hours (982.1 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 0.0811 5.63 1000 Water 2.68 900 1000 Soil 31.8 1.8e+003 1000 Sediment 65.5 8.1e+003 0 Persistence Time: 2.88e+003 hr
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