Try beta.chemspider
- Double-bond stereo
(2E)-1-[4-(2-Ethoxyphenyl)-1-piperazinyl]-3-[3-(trifluoromethyl)phenyl]-2-propen-1-one
CCOc1ccccc1N2CCN(CC2)C(=O)/C=C/c3cccc(c3)C(F)(F)F
InChI=1S/C22H23F3N2O2/c1-2-29-20-9-4-3-8-19(20)26-12-14-27(15-13-26)21(28)11-10-17-6-5-7-18(16-17)22(23,24)25/h3-11,16H,2,12-15H2,1H3/b11-10+
QOBBXGHHGAKRCZ-ZHACJKMWSA-N
CSID:4770517, http://www.chemspider.com/Chemical-Structure.4770517.html (accessed 22:11, Jun 1, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.87 (Adapted Stein & Brown method) Melting Pt (deg C): 198.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-009 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 0.252 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.582E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -10.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1714 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4253 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9844 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0050 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0728 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): 1.97E-005 Pa (1.48E-007 mm Hg) Log Koa (Koawin est ): 15.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.152 Octanol/air (Koa) model: 570 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.846 Mackay model : 0.924 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.8412 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.5013 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (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 = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.887E+005 Log Koc: 5.276 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 = 2.958 (BCF = 907.9) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 5.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.989E+009 hours (8.287E+007 days) Half-Life from Model Lake : 2.17E+010 hours (9.041E+008 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 8.02e-006 1.33 1000 Water 3.28 4.32e+003 1000 Soil 87.7 8.64e+003 1000 Sediment 9.03 3.89e+004 0 Persistence Time: 8.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight