Try beta.chemspider
2-Chloro-5-(methylsulfanyl)-N-[2-(8-quinolinyloxy)ethyl]benzamide
CSc1ccc(c(c1)C(=O)NCCOc2cccc3c2nccc3)Cl
InChI=1S/C19H17ClN2O2S/c1-25-14-7-8-16(20)15(12-14)19(23)22-10-11-24-17-6-2-4-13-5-3-9-21-18(13)17/h2-9,12H,10-11H2,1H3,(H,22,23)
UASRMHRRIKPXFS-UHFFFAOYSA-N
CSID:4457946, http://www.chemspider.com/Chemical-Structure.4457946.html (accessed 23:29, Jul 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.64 (Adapted Stein & Brown method) Melting Pt (deg C): 237.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.94E-012 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.8996 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.240E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -14.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7297 Biowin2 (Non-Linear Model) : 0.6543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0562 (months ) Biowin4 (Primary Survey Model) : 3.4270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1041 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8425 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): 1.56E-007 Pa (1.17E-009 mm Hg) Log Koa (Koawin est ): 18.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.2 Octanol/air (Koa) model: 1.66E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.4502 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.366E+005 Log Koc: 5.136 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 = 2.635 (BCF = 431.7) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 7.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466E+013 hours (6.11E+011 days) Half-Life from Model Lake : 1.6E+014 hours (6.665E+012 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 4.17e-007 1.64 1000 Water 8.01 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 5.31 1.3e+004 0 Persistence Time: 3.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight