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1-(2-Amino-3-quinolinyl)-2,2-dimethyl-1-propanone
CC(C)(C)C(=O)c1cc2ccccc2nc1N
InChI=1S/C14H16N2O/c1-14(2,3)12(17)10-8-9-6-4-5-7-11(9)16-13(10)15/h4-8H,1-3H3,(H2,15,16)
LXXKGZMUHZNSDB-UHFFFAOYSA-N
CSID:4095278, http://www.chemspider.com/Chemical-Structure.4095278.html (accessed 15:10, May 21, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.49 (Adapted Stein & Brown method) Melting Pt (deg C): 137.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-006 (Modified Grain method) Subcooled liquid VP: 3.44E-005 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): 20.55 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.728E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -10.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2280 Biowin2 (Non-Linear Model) : 0.0132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3251 (weeks-months) Biowin4 (Primary Survey Model) : 3.2343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1029 Biowin6 (MITI Non-Linear Model): 0.0323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8837 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): 0.00459 Pa (3.44E-005 mm Hg) Log Koa (Koawin est ): 14.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000654 Octanol/air (Koa) model: 30.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0231 Mackay model : 0.0497 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.9758 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3737 Log Koc: 3.573 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 = 1.327 (BCF = 21.23) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 1.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.506E+008 hours (3.544E+007 days) Half-Life from Model Lake : 9.279E+009 hours (3.866E+008 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 7.84e-006 3.67 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.38 8.1e+003 0 Persistence Time: 1.86e+003 hr
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