Try beta.chemspider
1-(2-Phenylethyl)piperazine
c1ccc(cc1)CCN2CCNCC2
InChI=1S/C12H18N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,13H,6-11H2
LKUAPSRIYZLAAO-UHFFFAOYSA-N
CSID:71539, http://www.chemspider.com/Chemical-Structure.71539.html (accessed 12:04, Jun 16, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.03 (Adapted Stein & Brown method) Melting Pt (deg C): 89.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000376 (Modified Grain method) Subcooled liquid VP: 0.00158 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): 3.253e+004 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.028e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-010 atm-m3/mole Group Method: 1.65E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.894E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -7.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7883 Biowin2 (Non-Linear Model) : 0.8278 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4955 (weeks-months) Biowin4 (Primary Survey Model) : 3.2648 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2082 Biowin6 (MITI Non-Linear Model): 0.0962 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8963 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): 0.211 Pa (0.00158 mm Hg) Log Koa (Koawin est ): 9.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-005 Octanol/air (Koa) model: 0.000285 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000514 Mackay model : 0.00114 Octanol/air (Koa) model: 0.0223 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.4140 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.681 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000826 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4985 Log Koc: 3.698 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 = 0.369 (BCF = 2.34) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.65E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.895E+007 hours (2.04E+006 days) Half-Life from Model Lake : 5.34E+008 hours (2.225E+007 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.000195 1.36 1000 Water 35 900 1000 Soil 65 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.15e+003 hr
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