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- Double-bond stereo
(2E)-1-{1-Ethyl-4-hydroxy-4-[(E)-2-(4-isopropylphenyl)vinyl]-3-piperidinyl}-3-(4-isopropylphenyl)-2-propen-1-one
CCN1CCC(C(C1)C(=O)/C=C/c2ccc(cc2)C(C)C)(/C=C/c3ccc(cc3)C(C)C)O
InChI=1S/C30H39NO2/c1-6-31-20-19-30(33,18-17-25-9-14-27(15-10-25)23(4)5)28(21-31)29(32)16-11-24-7-12-26(13-8-24)22(2)3/h7-18,22-23,28,33H,6,19-21H2,1-5H3/b16-11+,18-17+
WZLWYHADODLHEK-WZIHJMEJSA-N
CSID:4580138, http://www.chemspider.com/Chemical-Structure.4580138.html (accessed 15:14, Jun 16, 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.86 (Adapted Stein & Brown method) Melting Pt (deg C): 230.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.31E-014 (Modified Grain method) Subcooled liquid VP: 1.19E-011 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): 0.02361 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.816E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -12.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2624 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5752 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6041 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3191 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8776 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): 1.59E-009 Pa (1.19E-011 mm Hg) Log Koa (Koawin est ): 19.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+003 Octanol/air (Koa) model: 6.28E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.1272 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 265.5672 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.511 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.999 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.899E+005 Log Koc: 5.839 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 = 4.562 (BCF = 3.644e+004) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 6.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.913E+011 hours (7.972E+009 days) Half-Life from Model Lake : 2.087E+012 hours (8.697E+010 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.000589 0.948 1000 Water 0.72 4.32e+003 1000 Soil 52.2 8.64e+003 1000 Sediment 47.1 3.89e+004 0 Persistence Time: 1.38e+004 hr
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