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N,N'-Bis{2-[(dimethylcarbamoyl)oxy]ethyl}-N,N,N',N'-tetramethyl-1,6-hexanediaminium
CN(C)C(=O)OCC[N+](C)(C)CCCCCC[N+](C)(C)CCOC(=O)N(C)C
InChI=1S/C20H44N4O4/c1-21(2)19(25)27-17-15-23(5,6)13-11-9-10-12-14-24(7,8)16-18-28-20(26)22(3)4/h9-18H2,1-8H3/q+2
UNYASPCMBFFZSL-UHFFFAOYSA-N
CSID:375902, http://www.chemspider.com/Chemical-Structure.375902.html (accessed 07:17, May 29, 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) = -5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.05 (Adapted Stein & Brown method) Melting Pt (deg C): 312.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-017 (Modified Grain method) Subcooled liquid VP: 7.01E-014 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: -5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Surfactants-cationic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.199E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.44 (KowWin est) Log Kaw used: -21.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7140 Biowin2 (Non-Linear Model) : 0.3279 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2116 (months ) Biowin4 (Primary Survey Model) : 3.6513 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0903 Biowin6 (MITI Non-Linear Model): 0.0263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0217 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): 9.35E-012 Pa (7.01E-014 mm Hg) Log Koa (Koawin est ): 15.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E+005 Octanol/air (Koa) model: 1.19E+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 = 73.9562 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.736 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 : 8353 Log Koc: 3.922 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.228E-011 L/mol-sec Kb Half-Life at pH 8: 3.527E+008 years Kb Half-Life at pH 7: 3.527E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -5.44 (estimated) Volatilization from Water: Henry LC: 1.83E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.435E+019 hours (2.681E+018 days) Half-Life from Model Lake : 7.02E+020 hours (2.925E+019 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 6.66e-009 3.47 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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