N'-(6-Methoxy-8-quinolinyl)-N,N-dioctyl-1,3-propanediamine
CCCCCCCCN(CCCCCCCC)CCCNc1cc(cc2c1nccc2)OC
InChI=1S/C29H49N3O/c1-4-6-8-10-12-14-21-32(22-15-13-11-9-7-5-2)23-17-20-30-28-25-27(33-3)24-26-18-16-19-31-29(26)28/h16,18-19,24-25,30H,4-15,17,20-23H2,1-3H3
YHZKYMLNGHQBMP-UHFFFAOYSA-N
CSID:2898961, http://www.chemspider.com/Chemical-Structure.2898961.html (accessed 11:50, May 30, 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) = 9.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.93 (Adapted Stein & Brown method) Melting Pt (deg C): 231.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-011 (Modified Grain method) Subcooled liquid VP: 2.64E-009 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): 7.018e-005 log Kow used: 9.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.367E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.72 (KowWin est) Log Kaw used: -10.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4403 Biowin2 (Non-Linear Model) : 0.1602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3409 (weeks-months) Biowin4 (Primary Survey Model) : 3.4091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1914 Biowin6 (MITI Non-Linear Model): 0.0319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2481 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-007 Pa (2.64E-009 mm Hg) Log Koa (Koawin est ): 19.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52 Octanol/air (Koa) model: 2.16E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.7414 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.498 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.378E+008 Log Koc: 8.139 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: 9.72 (estimated) Volatilization from Water: Henry LC: 1.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.561E+008 hours (3.567E+007 days) Half-Life from Model Lake : 9.339E+009 hours (3.891E+008 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00205 0.783 1000 Water 1.64 900 1000 Soil 38.1 1.8e+003 1000 Sediment 60.3 8.1e+003 0 Persistence Time: 3.88e+003 hr
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