- Double-bond stereo
(2E)-N,N,N',N'-Tetraethyl-2-butene-1,4-diamine
CCN(CC)C/C=C/CN(CC)CC
InChI=1S/C12H26N2/c1-5-13(6-2)11-9-10-12-14(7-3)8-4/h9-10H,5-8,11-12H2,1-4H3/b10-9+
GTSWSDCAOQCBEH-MDZDMXLPSA-N
CSID:4512712, http://www.chemspider.com/Chemical-Structure.4512712.html (accessed 12:29, Oct 2, 2023)
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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.67 (Adapted Stein & Brown method) Melting Pt (deg C): 21.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0308 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3550 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.264E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -5.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2426 Biowin2 (Non-Linear Model) : 0.0140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2512 (weeks-months) Biowin4 (Primary Survey Model) : 2.9856 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2629 Biowin6 (MITI Non-Linear Model): 0.1026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6230 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): 4 Pa (0.03 mm Hg) Log Koa (Koawin est ): 7.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-007 Octanol/air (Koa) model: 1.53E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.71E-005 Mackay model : 6E-005 Octanol/air (Koa) model: 0.00122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.1863 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 248.7863 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.532 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.516 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.35E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3035 Log Koc: 3.482 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 = 1.200 (BCF = 15.85) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 1.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7110 hours (296.2 days) Half-Life from Model Lake : 7.768E+004 hours (3237 days) Removal In Wastewater Treatment: Total removal: 3.02 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0359 0.708 1000 Water 23.4 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.182 8.1e+003 0 Persistence Time: 940 hr
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