4-(1-Hydroxy-2-{[4-(4-methoxyphenyl)-2-butanyl]amino}ethyl)-2-(methylsulfinyl)phenol
CC(CCc1ccc(cc1)OC)NCC(c2ccc(c(c2)S(=O)C)O)O
InChI=1S/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24/h6-12,14,19,21-23H,4-5,13H2,1-3H3
PAQZZCOZHPGCFW-UHFFFAOYSA-N
CSID:40437, http://www.chemspider.com/Chemical-Structure.40437.html (accessed 12:51, Mar 28, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.79 (Adapted Stein & Brown method) Melting Pt (deg C): 227.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-013 (Modified Grain method) Subcooled liquid VP: 1.97E-011 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): 716.3 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9757e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.223E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -20.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1828 Biowin2 (Non-Linear Model) : 0.9737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4728 (weeks-months) Biowin4 (Primary Survey Model) : 3.5241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0844 Biowin6 (MITI Non-Linear Model): 0.0172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2956 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): 2.63E-009 Pa (1.97E-011 mm Hg) Log Koa (Koawin est ): 23.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+003 Octanol/air (Koa) model: 2.48E+010 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 = 203.9000 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8062 Log Koc: 3.906 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 = 0.776 (BCF = 5.967) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 1.39E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.184E+018 hours (3.41E+017 days) Half-Life from Model Lake : 8.928E+019 hours (3.72E+018 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 7.39e-011 1.26 1000 Water 14 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.19 8.1e+003 0 Persistence Time: 1.73e+003 hr
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