Try beta.chemspider
N,N-Diethyl-6-(4-morpholinyl)-4-hexyn-1-amine
CCN(CC)CCCC#CCN1CCOCC1
InChI=1S/C14H26N2O/c1-3-15(4-2)9-7-5-6-8-10-16-11-13-17-14-12-16/h3-5,7,9-14H2,1-2H3
SIBRDWDDSXUATG-UHFFFAOYSA-N
CSID:215747, http://www.chemspider.com/Chemical-Structure.215747.html (accessed 00:45, Jul 7, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.37 (Adapted Stein & Brown method) Melting Pt (deg C): 110.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0001 (Modified Grain method) Subcooled liquid VP: 0.000693 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): 1.249e+004 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1909e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.511E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -8.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1238 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1541 (months ) Biowin4 (Primary Survey Model) : 2.9181 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2110 Biowin6 (MITI Non-Linear Model): 0.0704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0541 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): 0.0924 Pa (0.000693 mm Hg) Log Koa (Koawin est ): 10.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E-005 Octanol/air (Koa) model: 0.00406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00117 Mackay model : 0.00259 Octanol/air (Koa) model: 0.245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.4581 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.162 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1151 Log Koc: 3.061 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 = 0.517 (BCF = 3.287) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 5.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.606E+007 hours (6.69E+005 days) Half-Life from Model Lake : 1.752E+008 hours (7.298E+006 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000493 0.939 1000 Water 32.9 1.44e+003 1000 Soil 67 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight