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- Double-bond stereo
1-{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}-1-nonanone
CCCCCCCCC(=O)N1CCN(CC1)C/C=C/c2ccccc2
InChI=1S/C22H34N2O/c1-2-3-4-5-6-10-15-22(25)24-19-17-23(18-20-24)16-11-14-21-12-8-7-9-13-21/h7-9,11-14H,2-6,10,15-20H2,1H3/b14-11+
MOELZJRPNLDIRU-SDNWHVSQSA-N
CSID:4795647, http://www.chemspider.com/Chemical-Structure.4795647.html (accessed 22:28, May 17, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.48 (Adapted Stein & Brown method) Melting Pt (deg C): 177.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-008 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 0.3601 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.377E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -9.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8259 Biowin2 (Non-Linear Model) : 0.9052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4536 (weeks-months) Biowin4 (Primary Survey Model) : 3.5449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2630 Biowin6 (MITI Non-Linear Model): 0.0947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8821 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): 5.68E-005 Pa (4.26E-007 mm Hg) Log Koa (Koawin est ): 14.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0528 Octanol/air (Koa) model: 91.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.656 Mackay model : 0.809 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.0180 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 198.6180 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.646 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.334E+005 Log Koc: 5.727 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 = 2.160 (BCF = 144.4) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 6.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.62E+008 hours (6.749E+006 days) Half-Life from Model Lake : 1.767E+009 hours (7.362E+007 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.000142 1.01 1000 Water 8.1 900 1000 Soil 73 1.8e+003 1000 Sediment 18.9 8.1e+003 0 Persistence Time: 2.25e+003 hr
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