1-(4-{3-[4-(4-Ethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)-1-propanone
CCc1ccc(cc1)N2CCN(CC2)CC(COc3ccc(cc3)C(=O)CC)O
InChI=1S/C24H32N2O3/c1-3-19-5-9-21(10-6-19)26-15-13-25(14-16-26)17-22(27)18-29-23-11-7-20(8-12-23)24(28)4-2/h5-12,22,27H,3-4,13-18H2,1-2H3
BLJHOQRIBTZXBP-UHFFFAOYSA-N
CSID:3270022, http://www.chemspider.com/Chemical-Structure.3270022.html (accessed 04:34, Apr 19, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.97 (Adapted Stein & Brown method) Melting Pt (deg C): 218.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-013 (Modified Grain method) Subcooled liquid VP: 7.49E-011 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): 24.99 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 600.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.338E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -14.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5004 Biowin2 (Non-Linear Model) : 0.0272 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8178 (months ) Biowin4 (Primary Survey Model) : 2.8155 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0242 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0070 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): 9.99E-009 Pa (7.49E-011 mm Hg) Log Koa (Koawin est ): 18.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 300 Octanol/air (Koa) model: 1.09E+006 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 = 337.3257 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.830 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2014 Log Koc: 3.304 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 = 0.621 (BCF = 4.179) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 2.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.739E+013 hours (1.975E+012 days) Half-Life from Model Lake : 5.17E+014 hours (2.154E+013 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 2e-006 0.761 1000 Water 8.95 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.13 1.3e+004 0 Persistence Time: 2.86e+003 hr
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