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6-Chloro-2-methyl-3-(1-piperidinylmethyl)-4(1H)-quinolinone
Cc1c(c(=O)c2cc(ccc2[nH]1)Cl)CN3CCCCC3
InChI=1S/C16H19ClN2O/c1-11-14(10-19-7-3-2-4-8-19)16(20)13-9-12(17)5-6-15(13)18-11/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,20)
WKAMLFYIPWORRV-UHFFFAOYSA-N
CSID:638349, http://www.chemspider.com/Chemical-Structure.638349.html (accessed 18:45, Apr 25, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.58 (Adapted Stein & Brown method) Melting Pt (deg C): 168.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-007 (Modified Grain method) Subcooled liquid VP: 5.75E-006 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): 1410 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.102E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -9.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4531 Biowin2 (Non-Linear Model) : 0.0106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1305 (months ) Biowin4 (Primary Survey Model) : 3.0606 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0813 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3422 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): 0.000767 Pa (5.75E-006 mm Hg) Log Koa (Koawin est ): 12.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00391 Octanol/air (Koa) model: 0.403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.238 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.0469 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.684580 E-17 cm3/molecule-sec Half-Life = 0.149 Days (at 7E11 mol/cm3) Half-Life = 3.579 Hrs Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4652 Log Koc: 3.668 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 = 1.104 (BCF = 12.72) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 3.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.063E+008 hours (1.276E+007 days) Half-Life from Model Lake : 3.341E+009 hours (1.392E+008 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 2.36e-005 0.845 1000 Water 16.8 1.44e+003 1000 Soil 83 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.22e+003 hr
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