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- Double-bond stereo
4-{(1E)-3-[4-(2-Ethoxyphenyl)-1-piperazinyl]-1-propen-1-yl}-N,N-dimethylaniline
CCOc1ccccc1N2CCN(CC2)C/C=C/c3ccc(cc3)N(C)C
InChI=1S/C23H31N3O/c1-4-27-23-10-6-5-9-22(23)26-18-16-25(17-19-26)15-7-8-20-11-13-21(14-12-20)24(2)3/h5-14H,4,15-19H2,1-3H3/b8-7+
GOOLXMPLDKAKES-BQYQJAHWSA-N
CSID:1151172, http://www.chemspider.com/Chemical-Structure.1151172.html (accessed 02:33, May 27, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.84 (Adapted Stein & Brown method) Melting Pt (deg C): 194.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-009 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 2.838 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.440E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -10.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0897 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5689 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5335 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1775 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7877 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): 3.52E-005 Pa (2.64E-007 mm Hg) Log Koa (Koawin est ): 15.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0852 Octanol/air (Koa) model: 313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.755 Mackay model : 0.872 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 382.5253 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 390.1253 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.132 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.740 Min (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 = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.168E+005 Log Koc: 5.336 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 = 3.135 (BCF = 1363) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.117E+008 hours (2.549E+007 days) Half-Life from Model Lake : 6.673E+009 hours (2.78E+008 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 1.41e-005 0.575 1000 Water 2.94 4.32e+003 1000 Soil 83.4 8.64e+003 1000 Sediment 13.7 3.89e+004 0 Persistence Time: 9.4e+003 hr
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