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Ethyl 3-{[(4-chloro-8-methylthieno[3,2-c]quinolin-2-yl)carbonyl]amino}benzoate
CCOC(=O)c1cccc(c1)NC(=O)c2cc3c(s2)c4cc(ccc4nc3Cl)C
InChI=1S/C22H17ClN2O3S/c1-3-28-22(27)13-5-4-6-14(10-13)24-21(26)18-11-16-19(29-18)15-9-12(2)7-8-17(15)25-20(16)23/h4-11H,3H2,1-2H3,(H,24,26)
DPAQEMSGPATGJG-UHFFFAOYSA-N
CSID:13139338, http://www.chemspider.com/Chemical-Structure.13139338.html (accessed 12:20, Apr 26, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.72 (Adapted Stein & Brown method) Melting Pt (deg C): 269.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-014 (Modified Grain method) Subcooled liquid VP: 1.88E-011 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): 0.002008 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -12.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8018 Biowin2 (Non-Linear Model) : 0.9095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0647 (months ) Biowin4 (Primary Survey Model) : 3.4352 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0816 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1510 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): 2.51E-009 Pa (1.88E-011 mm Hg) Log Koa (Koawin est ): 18.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+003 Octanol/air (Koa) model: 9.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6746 E-12 cm3/molecule-sec Half-Life = 1.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.796 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.734E+004 Log Koc: 4.758 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.094E-001 L/mol-sec Kb Half-Life at pH 8: 73.330 days Kb Half-Life at pH 7: 2.008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.735 (BCF = 5426) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 3.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.306E+011 hours (1.378E+010 days) Half-Life from Model Lake : 3.607E+012 hours (1.503E+011 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.000921 29.6 1000 Water 3.08 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 42.1 1.3e+004 0 Persistence Time: 4.79e+003 hr
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