N-{2-Hydroxy-3-[(1-hydroxy-2-methyl-2-propanyl)amino]propyl}-N-(2-methoxyphenyl)benzenesulfonamide
CC(C)(CO)NCC(CN(c1ccccc1OC)S(=O)(=O)c2ccccc2)O
InChI=1S/C20H28N2O5S/c1-20(2,15-23)21-13-16(24)14-22(18-11-7-8-12-19(18)27-3)28(25,26)17-9-5-4-6-10-17/h4-12,16,21,23-24H,13-15H2,1-3H3
OSRAILHYUUILME-UHFFFAOYSA-N
CSID:3459058, http://www.chemspider.com/Chemical-Structure.3459058.html (accessed 04:00, Apr 20, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.27 (Adapted Stein & Brown method) Melting Pt (deg C): 238.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-015 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 537.9 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1405.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.046E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -13.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1004 Biowin2 (Non-Linear Model) : 0.9467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3926 (weeks-months) Biowin4 (Primary Survey Model) : 3.4891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2880 Biowin6 (MITI Non-Linear Model): 0.0295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1554 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): 1.36E-010 Pa (1.02E-012 mm Hg) Log Koa (Koawin est ): 15.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+004 Octanol/air (Koa) model: 1.71E+003 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 = 111.7717 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.148 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 : 82.29 Log Koc: 1.915 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 = 0.192 (BCF = 1.557) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 3.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.362E+012 hours (1.401E+011 days) Half-Life from Model Lake : 3.667E+013 hours (1.528E+012 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.00448 2.3 1000 Water 23.3 900 1000 Soil 76.6 1.8e+003 1000 Sediment 0.0898 8.1e+003 0 Persistence Time: 1.39e+003 hr
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