4-[2-(1-Piperazinyl)ethyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
C1CN(CCN1)CCN2C(=O)C3C4CC(C3C2=O)C=C4
InChI=1S/C15H21N3O2/c19-14-12-10-1-2-11(9-10)13(12)15(20)18(14)8-7-17-5-3-16-4-6-17/h1-2,10-13,16H,3-9H2
KDARPBVDZSKVMZ-UHFFFAOYSA-N
CSID:2247494, http://www.chemspider.com/Chemical-Structure.2247494.html (accessed 15:48, Jun 7, 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) = -0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.17 (Adapted Stein & Brown method) Melting Pt (deg C): 202.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-009 (Modified Grain method) Subcooled liquid VP: 9.19E-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): 2373 log Kow used: -0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.974e+005 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 : 3.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.847E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.53 (KowWin est) Log Kaw used: -12.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5650 Biowin2 (Non-Linear Model) : 0.1177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3603 (weeks-months) Biowin4 (Primary Survey Model) : 3.2057 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1010 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5988 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): 1.23E-005 Pa (9.19E-008 mm Hg) Log Koa (Koawin est ): 12.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.245 Octanol/air (Koa) model: 0.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.898 Mackay model : 0.951 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.4504 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.266 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2768 Log Koc: 3.442 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: -0.53 (estimated) Volatilization from Water: Henry LC: 3.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.849E+011 hours (1.187E+010 days) Half-Life from Model Lake : 3.108E+012 hours (1.295E+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 6.66e-007 0.559 1000 Water 46.3 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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