Try beta.chemspider
3,4,5-Triethoxy-N-[1-(propylsulfonyl)-1,2,3,4-tetrahydro-6-quinolinyl]benzamide
CCCS(=O)(=O)N1CCCc2c1ccc(c2)NC(=O)c3cc(c(c(c3)OCC)OCC)OCC
InChI=1S/C25H34N2O6S/c1-5-14-34(29,30)27-13-9-10-18-15-20(11-12-21(18)27)26-25(28)19-16-22(31-6-2)24(33-8-4)23(17-19)32-7-3/h11-12,15-17H,5-10,13-14H2,1-4H3,(H,26,28)
OIKBSALLWSWHJJ-UHFFFAOYSA-N
CSID:21077037, http://www.chemspider.com/Chemical-Structure.21077037.html (accessed 00:51, Apr 27, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.04 (Adapted Stein & Brown method) Melting Pt (deg C): 285.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-015 (Modified Grain method) Subcooled liquid VP: 2.48E-012 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): 0.02286 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012899 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.093E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -12.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1745 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8115 (months ) Biowin4 (Primary Survey Model) : 3.5082 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2384 Biowin6 (MITI Non-Linear Model): 0.0263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2250 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): 3.31E-010 Pa (2.48E-012 mm Hg) Log Koa (Koawin est ): 18.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+003 Octanol/air (Koa) model: 4.3E+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 = 144.6518 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 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 : 1.055E+005 Log Koc: 5.023 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 = 3.408 (BCF = 2558) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 2.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.337E+011 hours (1.807E+010 days) Half-Life from Model Lake : 4.732E+012 hours (1.971E+011 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.006 1.77 1000 Water 5.12 1.44e+003 1000 Soil 63.5 2.88e+003 1000 Sediment 31.4 1.3e+004 0 Persistence Time: 3.63e+003 hr
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