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N-Cyclopentyl-N-[(6-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4-(2-methyl-2-propanyl)benzenesulfonamide
CC(C)(C)c1ccc(cc1)S(=O)(=O)N(Cc2cc3cc(ccc3[nH]c2=O)OC)C4CCCC4
InChI=1S/C26H32N2O4S/c1-26(2,3)20-9-12-23(13-10-20)33(30,31)28(21-7-5-6-8-21)17-19-15-18-16-22(32-4)11-14-24(18)27-25(19)29/h9-16,21H,5-8,17H2,1-4H3,(H,27,29)
ALCYKUUSZGSWIR-UHFFFAOYSA-N
CSID:1149227, http://www.chemspider.com/Chemical-Structure.1149227.html (accessed 16:46, Jun 1, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.25 (Adapted Stein & Brown method) Melting Pt (deg C): 279.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-015 (Modified Grain method) Subcooled liquid VP: 5.74E-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): 0.01145 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0076369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.831E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -12.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6826 Biowin2 (Non-Linear Model) : 0.3943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8391 (months ) Biowin4 (Primary Survey Model) : 3.3007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0864 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3624 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): 7.65E-010 Pa (5.74E-012 mm Hg) Log Koa (Koawin est ): 18.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92E+003 Octanol/air (Koa) model: 7.1E+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 = 97.1290 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.321 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 6.85E+004 Log Koc: 4.836 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 = 3.805 (BCF = 6383) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 5.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.116E+011 hours (8.816E+009 days) Half-Life from Model Lake : 2.308E+012 hours (9.618E+010 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.00375 1.14 1000 Water 2.99 1.44e+003 1000 Soil 49.7 2.88e+003 1000 Sediment 47.3 1.3e+004 0 Persistence Time: 4.51e+003 hr
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