Try beta.chemspider
3-(3-Pyridinyl)-3,4-dihydrobenzo[f]quinolin-1(2H)-one
c1ccc2c(c1)ccc3c2C(=O)CC(N3)c4cccnc4
InChI=1S/C18H14N2O/c21-17-10-16(13-5-3-9-19-11-13)20-15-8-7-12-4-1-2-6-14(12)18(15)17/h1-9,11,16,20H,10H2
YLRGNLPUITYATC-UHFFFAOYSA-N
CSID:2144963, http://www.chemspider.com/Chemical-Structure.2144963.html (accessed 08:29, May 6, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.88 (Adapted Stein & Brown method) Melting Pt (deg C): 188.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-008 (Modified Grain method) Subcooled liquid VP: 5.55E-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): 2459 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 934.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.600E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -11.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2355 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2213 (months ) Biowin4 (Primary Survey Model) : 3.3026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0853 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2338 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): 7.4E-005 Pa (5.55E-007 mm Hg) Log Koa (Koawin est ): 14.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0405 Octanol/air (Koa) model: 56.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.594 Mackay model : 0.764 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.2625 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.843 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.525E+004 Log Koc: 4.742 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 = 0.395 (BCF = 2.485) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 3.46E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.803E+010 hours (1.168E+009 days) Half-Life from Model Lake : 3.057E+011 hours (1.274E+010 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 5.97e-007 1.69 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.38e+003 hr
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