- Charge
4,4'-(1,10-Dioxo-1,10-decanediyl)bis(1,1-dimethylpiperazin-1-ium)
C[N+]1(CCN(CC1)C(=O)CCCCCCCCC(=O)N2CC[N+](CC2)(C)C)C
InChI=1S/C22H44N4O2/c1-25(2)17-13-23(14-18-25)21(27)11-9-7-5-6-8-10-12-22(28)24-15-19-26(3,4)20-16-24/h5-20H2,1-4H3/q+2
PSSXUTDJTNJQQV-UHFFFAOYSA-N
CSID:4956475, http://www.chemspider.com/Chemical-Structure.4956475.html (accessed 05:22, Apr 20, 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) = -6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 803.37 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-020 (Modified Grain method) Subcooled liquid VP: 2.64E-016 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): 1e+006 log Kow used: -6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-cationic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.688E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.39 (KowWin est) Log Kaw used: -22.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9790 Biowin2 (Non-Linear Model) : 0.9404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2143 (months ) Biowin4 (Primary Survey Model) : 3.6864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3310 Biowin6 (MITI Non-Linear Model): 0.1837 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8078 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): 3.52E-014 Pa (2.64E-016 mm Hg) Log Koa (Koawin est ): 16.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E+007 Octanol/air (Koa) model: 4.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.9722 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.136 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.321E+004 Log Koc: 4.521 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: -6.39 (estimated) Volatilization from Water: Henry LC: 5E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.332E+021 hours (9.717E+019 days) Half-Life from Model Lake : 2.544E+022 hours (1.06E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.24e-008 2.27 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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