1-(4-Methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydro-6-quinolinyl)methanesulfonamide
CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C
InChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3
IVHKSUMLZQXFPR-UHFFFAOYSA-N
CSID:20916028, http://www.chemspider.com/Chemical-Structure.20916028.html (accessed 21:05, Dec 3, 2023)
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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.30 (Adapted Stein & Brown method) Melting Pt (deg C): 233.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 2.602 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.034E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -10.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8897 Biowin2 (Non-Linear Model) : 0.8271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1721 (months ) Biowin4 (Primary Survey Model) : 3.3787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1628 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0483 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): 2.56E-007 Pa (1.92E-009 mm Hg) Log Koa (Koawin est ): 13.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 17.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.6030 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.612 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 : 3.905E+004 Log Koc: 4.592 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 = 2.221 (BCF = 166.5) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 2.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.407E+008 hours (2.253E+007 days) Half-Life from Model Lake : 5.898E+009 hours (2.458E+008 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00648 3.23 1000 Water 9.13 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 1.63 1.3e+004 0 Persistence Time: 2.73e+003 hr
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