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4-Fluoro-N-(1,2,3,4-tetrahydro-5-quinolinyl)benzamide
c1cc2c(c(c1)NC(=O)c3ccc(cc3)F)CCCN2
InChI=1S/C16H15FN2O/c17-12-8-6-11(7-9-12)16(20)19-15-5-1-4-14-13(15)3-2-10-18-14/h1,4-9,18H,2-3,10H2,(H,19,20)
GGSFYRLTOCKRLN-UHFFFAOYSA-N
CSID:16817862, http://www.chemspider.com/Chemical-Structure.16817862.html (accessed 13:14, Apr 29, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.34 (Adapted Stein & Brown method) Melting Pt (deg C): 188.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-008 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 61.55 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.530E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -10.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1601 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9309 (months ) Biowin4 (Primary Survey Model) : 3.4997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0644 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0394 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): 7.63E-005 Pa (5.72E-007 mm Hg) Log Koa (Koawin est ): 13.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0393 Octanol/air (Koa) model: 6.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.587 Mackay model : 0.759 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.2459 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5008 Log Koc: 3.700 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 = 1.528 (BCF = 33.71) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 7.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.346E+009 hours (5.61E+007 days) Half-Life from Model Lake : 1.469E+010 hours (6.12E+008 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 1.09e-005 1.2 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.219 1.3e+004 0 Persistence Time: 2.63e+003 hr
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