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Ethyl {4-[(4-hydroxyphenyl)sulfonyl]phenoxy}acetate
CCOC(=O)COc1ccc(cc1)S(=O)(=O)c2ccc(cc2)O
InChI=1S/C16H16O6S/c1-2-21-16(18)11-22-13-5-9-15(10-6-13)23(19,20)14-7-3-12(17)4-8-14/h3-10,17H,2,11H2,1H3
YTHKOHNRPCSASL-UHFFFAOYSA-N
CSID:2849324, http://www.chemspider.com/Chemical-Structure.2849324.html (accessed 06:43, May 10, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.33 (Adapted Stein & Brown method) Melting Pt (deg C): 199.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-010 (Modified Grain method) Subcooled liquid VP: 2.03E-008 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): 348.1 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.713E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -11.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0093 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5943 (weeks-months) Biowin4 (Primary Survey Model) : 3.7082 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4796 Biowin6 (MITI Non-Linear Model): 0.2520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4756 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): 2.71E-006 Pa (2.03E-008 mm Hg) Log Koa (Koawin est ): 14.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11 Octanol/air (Koa) model: 30.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.2906 E-12 cm3/molecule-sec Half-Life = 0.700 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3080 Log Koc: 3.489 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.024 (BCF = 10.58) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 3.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.131E+010 hours (1.304E+009 days) Half-Life from Model Lake : 3.415E+011 hours (1.423E+010 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 1.79e-005 16.8 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.54e+003 hr
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