3-{2-[4-(3-Methyl-2-buten-1-yl)-1-piperazinyl]-2-phenylethyl}phenol
CC(=CCN1CCN(CC1)C(Cc2cccc(c2)O)c3ccccc3)C
InChI=1S/C23H30N2O/c1-19(2)11-12-24-13-15-25(16-14-24)23(21-8-4-3-5-9-21)18-20-7-6-10-22(26)17-20/h3-11,17,23,26H,12-16,18H2,1-2H3
WLHCNEPBQJOHKW-UHFFFAOYSA-N
CSID:151457, http://www.chemspider.com/Chemical-Structure.151457.html (accessed 04:06, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.19 (Adapted Stein & Brown method) Melting Pt (deg C): 194.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-010 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 19.64 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 275.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.465E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -11.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4687 Biowin2 (Non-Linear Model) : 0.0419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9185 (months ) Biowin4 (Primary Survey Model) : 2.7421 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2922 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6490 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): 5.09E-006 Pa (3.82E-008 mm Hg) Log Koa (Koawin est ): 16.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.589 Octanol/air (Koa) model: 1.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 381.5140 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.186 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.849E+006 Log Koc: 6.585 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 = 2.982 (BCF = 959.7) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 3.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.559E+010 hours (1.483E+009 days) Half-Life from Model Lake : 3.882E+011 hours (1.618E+010 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 3.98e-006 0.328 1000 Water 6.93 1.44e+003 1000 Soil 80.1 2.88e+003 1000 Sediment 13 1.3e+004 0 Persistence Time: 3.28e+003 hr
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