Try beta.chemspider
- Double-bond stereo
(2E)-1-(4-Benzyl-1-piperazinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
COc1cc(cc(c1OC)OC)/C=C/C(=O)N2CCN(CC2)Cc3ccccc3
InChI=1S/C23H28N2O4/c1-27-20-15-19(16-21(28-2)23(20)29-3)9-10-22(26)25-13-11-24(12-14-25)17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3/b10-9+
LTTDYQRCBHONAW-MDZDMXLPSA-N
CSID:1107895, http://www.chemspider.com/Chemical-Structure.1107895.html (accessed 00:37, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.77 (Adapted Stein & Brown method) Melting Pt (deg C): 219.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.7E-011 (Modified Grain method) Subcooled liquid VP: 1.16E-008 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): 34.79 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.357 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 : 6.18E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.455E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -15.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0875 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8616 (months ) Biowin4 (Primary Survey Model) : 3.4294 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2544 Biowin6 (MITI Non-Linear Model): 0.0419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5956 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): 1.55E-006 Pa (1.16E-008 mm Hg) Log Koa (Koawin est ): 17.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94 Octanol/air (Koa) model: 1.94E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.4164 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 343.0764 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.623 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 22.447 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.648E+005 Log Koc: 5.423 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 = 1.073 (BCF = 11.83) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 6.18E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.886E+014 hours (7.86E+012 days) Half-Life from Model Lake : 2.058E+015 hours (8.575E+013 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 4.3e-009 0.733 1000 Water 17.5 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 2.19e+003 hr
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