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2,5-Difluoro-N-[1-(propylsulfonyl)-1,2,3,4-tetrahydro-6-quinolinyl]benzenesulfonamide
CCCS(=O)(=O)N1CCCc2c1ccc(c2)NS(=O)(=O)c3cc(ccc3F)F
InChI=1S/C18H20F2N2O4S2/c1-2-10-27(23,24)22-9-3-4-13-11-15(6-8-17(13)22)21-28(25,26)18-12-14(19)5-7-16(18)20/h5-8,11-12,21H,2-4,9-10H2,1H3
RGBGOHJUIZVGIG-UHFFFAOYSA-N
CSID:21077245, http://www.chemspider.com/Chemical-Structure.21077245.html (accessed 10:06, Aug 4, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.98 (Adapted Stein & Brown method) Melting Pt (deg C): 231.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-011 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 0.1978 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.238E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -7.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0227 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3591 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4015 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1259 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-007 Pa (2.48E-009 mm Hg) Log Koa (Koawin est ): 11.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07 Octanol/air (Koa) model: 0.179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.1488 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.622 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 : 8.079E+004 Log Koc: 4.907 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 = 2.906 (BCF = 806.1) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 1.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.592E+005 hours (3.163E+004 days) Half-Life from Model Lake : 8.283E+006 hours (3.451E+005 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.0236 3.24 1000 Water 4.95 4.32e+003 1000 Soil 83.5 8.64e+003 1000 Sediment 11.6 3.89e+004 0 Persistence Time: 5.51e+003 hr
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