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5-{[Isobutyl(3,5,5-trimethylhexanoyl)amino]methyl}-2-methoxyphenyl ethanesulfonate
CCS(=O)(=O)Oc1cc(ccc1OC)CN(CC(C)C)C(=O)CC(C)CC(C)(C)C
InChI=1S/C23H39NO5S/c1-9-30(26,27)29-21-13-19(10-11-20(21)28-8)16-24(15-17(2)3)22(25)12-18(4)14-23(5,6)7/h10-11,13,17-18H,9,12,14-16H2,1-8H3
XVLHHUYYCFWICY-UHFFFAOYSA-N
CSID:2829369, http://www.chemspider.com/Chemical-Structure.2829369.html (accessed 14:13, Jul 3, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.20 (Adapted Stein & Brown method) Melting Pt (deg C): 222.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.58E-011 (Modified Grain method) Subcooled liquid VP: 8.43E-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): 0.01861 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.055E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -10.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6954 Biowin2 (Non-Linear Model) : 0.4885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8988 (months ) Biowin4 (Primary Survey Model) : 3.3397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1437 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0460 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): 1.12E-006 Pa (8.43E-009 mm Hg) Log Koa (Koawin est ): 15.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67 Octanol/air (Koa) model: 2.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.6622 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.481 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.168E+005 Log Koc: 5.336 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 = 3.769 (BCF = 5872) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 1.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.642E+008 hours (3.184E+007 days) Half-Life from Model Lake : 8.337E+009 hours (3.474E+008 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.000684 2.96 1000 Water 2.96 1.44e+003 1000 Soil 53.8 2.88e+003 1000 Sediment 43.3 1.3e+004 0 Persistence Time: 4.84e+003 hr
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