Try beta.chemspider
- Charge
N-Allyl-N-{[6-(diethylamino)-2-methyl-4-oxo-1,4-dihydro-3-quinolinyl]methyl}-2-propen-1-aminium
CCN(CC)c1ccc2c(c1)c(=O)c(c([nH]2)C)C[NH+](CC=C)CC=C
InChI=1S/C21H29N3O/c1-6-12-23(13-7-2)15-19-16(5)22-20-11-10-17(24(8-3)9-4)14-18(20)21(19)25/h6-7,10-11,14H,1-2,8-9,12-13,15H2,3-5H3,(H,22,25)/p+1
AHOWEGXJURQHPQ-UHFFFAOYSA-O
CSID:3461158, http://www.chemspider.com/Chemical-Structure.3461158.html (accessed 10:53, May 4, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.35 (Adapted Stein & Brown method) Melting Pt (deg C): 189.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-009 (Modified Grain method) Subcooled liquid VP: 4.82E-007 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): 11.66 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.501E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -11.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0515 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7819 (months ) Biowin4 (Primary Survey Model) : 2.6513 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1973 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8195 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): 6.43E-005 Pa (4.82E-007 mm Hg) Log Koa (Koawin est ): 15.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0467 Octanol/air (Koa) model: 1.03E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.628 Mackay model : 0.789 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.8061 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.851 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.793750 E-17 cm3/molecule-sec Half-Life = 0.117 Days (at 7E11 mol/cm3) Half-Life = 2.808 Hrs Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.82E+004 Log Koc: 4.260 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 = 1.883 (BCF = 76.4) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.578E+009 hours (2.741E+008 days) Half-Life from Model Lake : 7.176E+010 hours (2.99E+009 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 2.43e-006 0.679 1000 Water 7.78 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 6.84 1.3e+004 0 Persistence Time: 3.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight