- Double-bond stereo
(2E,4E)-1-(1-Piperidinyl)-2,4-octadecadien-1-one
O=C(\C=C\C=C\CCCCCCCCCCCCC)N1CCCCC1
InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h14-15,17,20H,2-13,16,18-19,21-22H2,1H3/b15-14+,20-17+
FCENBYBCTXRIOT-QDHVZSLHSA-N
CSID:9957666, http://www.chemspider.com/Chemical-Structure.9957666.html (accessed 23:17, Apr 19, 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) = 8.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.57 (Adapted Stein & Brown method) Melting Pt (deg C): 160.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-008 (Modified Grain method) Subcooled liquid VP: 8.91E-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): 0.0005193 log Kow used: 8.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0043043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.206E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.30 (KowWin est) Log Kaw used: -4.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9006 Biowin2 (Non-Linear Model) : 0.9314 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6752 (weeks-months) Biowin4 (Primary Survey Model) : 3.8208 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5215 Biowin6 (MITI Non-Linear Model): 0.4618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7114 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): 0.000119 Pa (8.91E-007 mm Hg) Log Koa (Koawin est ): 12.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0253 Octanol/air (Koa) model: 0.689 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.477 Mackay model : 0.669 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.9549 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.352 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.338E+006 Log Koc: 6.127 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 = 1.524 (BCF = 33.44) log Kow used: 8.30 (estimated) Volatilization from Water: Henry LC: 1.74E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 629.2 hours (26.22 days) Half-Life from Model Lake : 7021 hours (292.5 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0256 1.78 1000 Water 1.9 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.13e+003 hr
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