Try beta.chemspider
1,4-Bis(2-phenylethyl)-2,6-piperazinedione
c1ccc(cc1)CCN2CC(=O)N(C(=O)C2)CCc3ccccc3
InChI=1S/C20H22N2O2/c23-19-15-21(13-11-17-7-3-1-4-8-17)16-20(24)22(19)14-12-18-9-5-2-6-10-18/h1-10H,11-16H2
XPUXZWFOQUVDMF-UHFFFAOYSA-N
CSID:466758, http://www.chemspider.com/Chemical-Structure.466758.html (accessed 23:20, Apr 25, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.79 (Adapted Stein & Brown method) Melting Pt (deg C): 226.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-011 (Modified Grain method) Subcooled liquid VP: 4.53E-009 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): 57.96 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.254E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -8.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7543 Biowin2 (Non-Linear Model) : 0.7231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1262 (months ) Biowin4 (Primary Survey Model) : 2.9673 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2228 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1883 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): 6.04E-007 Pa (4.53E-009 mm Hg) Log Koa (Koawin est ): 10.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97 Octanol/air (Koa) model: 0.0235 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.653 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.4113 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.057 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.446E+004 Log Koc: 4.736 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 = 1.278 (BCF = 18.98) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 9.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.107E+007 hours (4.611E+005 days) Half-Life from Model Lake : 1.207E+008 hours (5.03E+006 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 0.0446 2.11 1000 Water 17.6 1.44e+003 1000 Soil 82.2 2.88e+003 1000 Sediment 0.172 1.3e+004 0 Persistence Time: 1.64e+003 hr
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