Try beta.chemspider
4-[2-({4-[(4-Chlorobenzyl)oxy]-3-methoxybenzyl}amino)ethyl]benzenesulfonamide
COc1cc(ccc1OCc2ccc(cc2)Cl)CNCCc3ccc(cc3)S(=O)(=O)N
InChI=1S/C23H25ClN2O4S/c1-29-23-14-19(6-11-22(23)30-16-18-2-7-20(24)8-3-18)15-26-13-12-17-4-9-21(10-5-17)31(25,27)28/h2-11,14,26H,12-13,15-16H2,1H3,(H2,25,27,28)
UTTIUDCHDUGGQB-UHFFFAOYSA-N
CSID:1661732, http://www.chemspider.com/Chemical-Structure.1661732.html (accessed 19:17, Jul 27, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.28 (Adapted Stein & Brown method) Melting Pt (deg C): 254.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-013 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 6.209 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.060045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.035E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -13.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8180 Biowin2 (Non-Linear Model) : 0.6527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8072 (months ) Biowin4 (Primary Survey Model) : 3.1463 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2562 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2726 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): 1.76E-008 Pa (1.32E-010 mm Hg) Log Koa (Koawin est ): 16.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 170 Octanol/air (Koa) model: 1.98E+004 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 = 138.9741 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.924 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 : 1.211E+006 Log Koc: 6.083 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 = 2.292 (BCF = 196) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 2.36E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.327E+011 hours (2.219E+010 days) Half-Life from Model Lake : 5.811E+012 hours (2.421E+011 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.000129 1.85 1000 Water 8.64 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.98 1.3e+004 0 Persistence Time: 2.9e+003 hr
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