- Double-bond stereo
(2E)-1-[4-(2-Hydroxy-3-phenoxypropyl)-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
COc1cc(cc(c1OC)OC)/C=C/C(=O)N2CCN(CC2)CC(COc3ccccc3)O
InChI=1S/C25H32N2O6/c1-30-22-15-19(16-23(31-2)25(22)32-3)9-10-24(29)27-13-11-26(12-14-27)17-20(28)18-33-21-7-5-4-6-8-21/h4-10,15-16,20,28H,11-14,17-18H2,1-3H3/b10-9+
NXUWVTHMTGCTBR-MDZDMXLPSA-N
CSID:4654896, http://www.chemspider.com/Chemical-Structure.4654896.html (accessed 07:23, Mar 29, 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.74 (Adapted Stein & Brown method) Melting Pt (deg C): 251.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-015 (Modified Grain method) Subcooled liquid VP: 5.13E-013 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): 109.3 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 500.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.728E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -21.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3495 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8308 (months ) Biowin4 (Primary Survey Model) : 3.5493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5360 Biowin6 (MITI Non-Linear Model): 0.1609 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3913 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): 6.84E-011 Pa (5.13E-013 mm Hg) Log Koa (Koawin est ): 22.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E+004 Octanol/air (Koa) model: 5.37E+009 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 = 362.1216 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 364.7816 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.267 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.112 Min (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 = 785.828 Min (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 : 8.138E+004 Log Koc: 4.911 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 = -0.364 (BCF = 0.4321) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 2.13E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.873E+019 hours (2.447E+018 days) Half-Life from Model Lake : 6.407E+020 hours (2.67E+019 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 6.19e-010 0.69 1000 Water 39 1.44e+003 1000 Soil 60.9 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.38e+003 hr
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