Try beta.chemspider
- Double-bond stereo
(2E)-3-Phenyl-1-[4-(2-pyridinyl)-1-piperazinyl]-2-propen-1-one
c1ccc(cc1)/C=C/C(=O)N2CCN(CC2)c3ccccn3
InChI=1S/C18H19N3O/c22-18(10-9-16-6-2-1-3-7-16)21-14-12-20(13-15-21)17-8-4-5-11-19-17/h1-11H,12-15H2/b10-9+
ZFQLDSVUDZSWAW-MDZDMXLPSA-N
CSID:4504178, http://www.chemspider.com/Chemical-Structure.4504178.html (accessed 14:35, Apr 24, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.64 (Adapted Stein & Brown method) Melting Pt (deg C): 181.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-008 (Modified Grain method) Subcooled liquid VP: 9.94E-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): 70.48 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.271E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -13.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5863 Biowin2 (Non-Linear Model) : 0.3710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0497 (months ) Biowin4 (Primary Survey Model) : 3.3281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0129 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4334 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): 0.000133 Pa (9.94E-007 mm Hg) Log Koa (Koawin est ): 16.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0226 Octanol/air (Koa) model: 2.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.644 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.1715 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 97.8315 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.349 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.312 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): 0.547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.973E+004 Log Koc: 4.295 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 = 1.355 (BCF = 22.67) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 1.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.874E+011 hours (3.698E+010 days) Half-Life from Model Lake : 9.681E+012 hours (4.034E+011 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 1.29e-008 2.45 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.155 1.3e+004 0 Persistence Time: 2.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight