Try beta.chemspider
4,5,7-Trichloro-2-quinolinecarboxamide
Clc1cc2nc(cc(Cl)c2c(Cl)c1)C(=O)N
InChI=1S/C10H5Cl3N2O/c11-4-1-5(12)9-6(13)3-8(10(14)16)15-7(9)2-4/h1-3H,(H2,14,16)
BHOPLTLBMWAJTK-UHFFFAOYSA-N
CSID:6417945, http://www.chemspider.com/Chemical-Structure.6417945.html (accessed 10:27, Apr 23, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.37 (Adapted Stein & Brown method) Melting Pt (deg C): 180.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-008 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 18.71 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1188.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.092E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -11.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2793 Biowin2 (Non-Linear Model) : 0.0139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9163 (months ) Biowin4 (Primary Survey Model) : 3.1596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0623 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2249 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): 0.0002 Pa (1.5E-006 mm Hg) Log Koa (Koawin est ): 14.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.015 Octanol/air (Koa) model: 151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.351 Mackay model : 0.545 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6693 E-12 cm3/molecule-sec Half-Life = 4.007 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 48.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2535 Log Koc: 3.404 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 = 1.967 (BCF = 92.73) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 1.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.451E+009 hours (3.521E+008 days) Half-Life from Model Lake : 9.219E+010 hours (3.841E+009 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 9.56e-007 96.2 1000 Water 9.27 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.722 1.3e+004 0 Persistence Time: 2.82e+003 hr
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