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1,1'-(1,4-Piperazinediyl)bis[2-(butylamino)ethanone]
CCCCNCC(=O)N1CCN(CC1)C(=O)CNCCCC
InChI=1S/C16H32N4O2/c1-3-5-7-17-13-15(21)19-9-11-20(12-10-19)16(22)14-18-8-6-4-2/h17-18H,3-14H2,1-2H3
MSXQOJGPKMONMG-UHFFFAOYSA-N
CSID:2477914, http://www.chemspider.com/Chemical-Structure.2477914.html (accessed 10:32, May 13, 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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.24 (Adapted Stein & Brown method) Melting Pt (deg C): 188.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.88E-009 (Modified Grain method) Subcooled liquid VP: 5.13E-007 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): 274.9 log Kow used: 0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.478E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -12.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5436 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0458 (weeks ) Biowin4 (Primary Survey Model) : 4.4325 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5775 Biowin6 (MITI Non-Linear Model): 0.2950 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0118 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.84E-005 Pa (5.13E-007 mm Hg) Log Koa (Koawin est ): 13.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0439 Octanol/air (Koa) model: 3.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.613 Mackay model : 0.778 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.6963 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4885 Log Koc: 3.689 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 = 0.500 (BCF = 3.162) log Kow used: 0.31 (estimated) Volatilization from Water: Henry LC: 4.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.543E+011 hours (1.06E+010 days) Half-Life from Model Lake : 2.774E+012 hours (1.156E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.02e-007 1.2 1000 Water 37.9 360 1000 Soil 62 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 586 hr
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