1-Phenyl-4-(2-phenylethyl)piperazine
c1ccc(cc1)CCN2CCN(CC2)c3ccccc3
InChI=1S/C18H22N2/c1-3-7-17(8-4-1)11-12-19-13-15-20(16-14-19)18-9-5-2-6-10-18/h1-10H,11-16H2
AMIUKHHHHJYBCP-UHFFFAOYSA-N
CSID:107615, http://www.chemspider.com/Chemical-Structure.107615.html (accessed 04:03, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.93 (Adapted Stein & Brown method) Melting Pt (deg C): 136.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-006 (Modified Grain method) Subcooled liquid VP: 3.17E-005 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): 126.9 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.629E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -6.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5211 Biowin2 (Non-Linear Model) : 0.2603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0701 (months ) Biowin4 (Primary Survey Model) : 2.8287 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0952 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4074 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): 0.00423 Pa (3.17E-005 mm Hg) Log Koa (Koawin est ): 10.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00071 Octanol/air (Koa) model: 0.0121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.025 Mackay model : 0.0537 Octanol/air (Koa) model: 0.493 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.9688 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.316 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.147E+004 Log Koc: 4.498 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 = 2.173 (BCF = 149.1) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 2.66E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.592E+005 hours (1.497E+004 days) Half-Life from Model Lake : 3.919E+006 hours (1.633E+005 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.00881 0.944 1000 Water 10.5 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 1.61 1.3e+004 0 Persistence Time: 2.31e+003 hr
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