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- Double-bond stereo
(2E)-3-(4-Butoxyphenyl)-1-(1-piperidinyl)-2-propen-1-one
CCCCOc1ccc(cc1)/C=C/C(=O)N2CCCCC2
InChI=1S/C18H25NO2/c1-2-3-15-21-17-10-7-16(8-11-17)9-12-18(20)19-13-5-4-6-14-19/h7-12H,2-6,13-15H2,1H3/b12-9+
VTOMVZTWHRGNGS-FMIVXFBMSA-N
CSID:1278273, http://www.chemspider.com/Chemical-Structure.1278273.html (accessed 22:47, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.55 (Adapted Stein & Brown method) Melting Pt (deg C): 143.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-007 (Modified Grain method) Subcooled liquid VP: 6.44E-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): 2.47 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7324 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.277E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -8.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0612 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7501 (weeks ) Biowin4 (Primary Survey Model) : 3.9847 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4715 Biowin6 (MITI Non-Linear Model): 0.3694 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0019 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): 0.000859 Pa (6.44E-006 mm Hg) Log Koa (Koawin est ): 12.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00349 Octanol/air (Koa) model: 0.847 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.218 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.9614 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 83.6214 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.585 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.535 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): 0.165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.473E+004 Log Koc: 4.393 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 = 2.699 (BCF = 499.8) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.82E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.454E+006 hours (2.272E+005 days) Half-Life from Model Lake : 5.95E+007 hours (2.479E+006 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00344 2.83 1000 Water 15.1 360 1000 Soil 80.2 720 1000 Sediment 4.72 3.24e+003 0 Persistence Time: 811 hr
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