Try beta.chemspider
2-Chloro-6-fluoro-N-(3-oxo-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)benzamide
Fc1cccc(Cl)c1C(=O)Nc2cc4c3c(c2)CCCN3C(=O)CC4
InChI=1S/C19H16ClFN2O2/c20-14-4-1-5-15(21)17(14)19(25)22-13-9-11-3-2-8-23-16(24)7-6-12(10-13)18(11)23/h1,4-5,9-10H,2-3,6-8H2,(H,22,25)
OPAGCQRBMOGGIO-UHFFFAOYSA-N
CSID:5845135, http://www.chemspider.com/Chemical-Structure.5845135.html (accessed 10:10, Aug 1, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.40 (Adapted Stein & Brown method) Melting Pt (deg C): 234.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.32E-012 (Modified Grain method) Subcooled liquid VP: 1.7E-009 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): 2.884 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.526E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -9.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1140 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5346 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4520 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0896 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7827 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): 2.27E-007 Pa (1.7E-009 mm Hg) Log Koa (Koawin est ): 13.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 3.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.4476 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.401 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.3E+004 Log Koc: 4.114 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 = 2.256 (BCF = 180.4) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.944E+007 hours (3.727E+006 days) Half-Life from Model Lake : 9.757E+008 hours (4.065E+007 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.0117 4.8 1000 Water 4.85 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 1.35 3.89e+004 0 Persistence Time: 6.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight