- 1 of 1 defined stereocentres
N-(4-{(1S)-4-[Ethyl(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide
CCN(CCCCCC(C)(C)F)CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O
InChI=1S/C21H37FN2O3S/c1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27/h11-14,20,23,25H,5-10,15-17H2,1-4H3/t20-/m0/s1
RPQUKWBLAHJOPX-FQEVSTJZSA-N
CSID:143310, http://www.chemspider.com/Chemical-Structure.143310.html (accessed 20:08, Nov 30, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.97 (Adapted Stein & Brown method) Melting Pt (deg C): 211.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-012 (Modified Grain method) Subcooled liquid VP: 2.15E-010 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): 2.708 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.534E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -10.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3188 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9716 (months ) Biowin4 (Primary Survey Model) : 2.9347 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1036 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8733 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): 2.87E-008 Pa (2.15E-010 mm Hg) Log Koa (Koawin est ): 15.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 249 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 = 165.5935 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 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 : 9254 Log Koc: 3.966 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 = 1.219 (BCF = 16.56) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.138E+009 hours (4.742E+007 days) Half-Life from Model Lake : 1.242E+010 hours (5.173E+008 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0148 1.55 1000 Water 8.83 1.44e+003 1000 Soil 79.1 2.88e+003 1000 Sediment 12 1.3e+004 0 Persistence Time: 2.51e+003 hr
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