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2-(4-Methylphenoxy)ethyl 2-(ethylsulfonyl)benzoate
O=S(=O)(c1ccccc1C(=O)OCCOc2ccc(cc2)C)CC
InChI=1S/C18H20O5S/c1-3-24(20,21)17-7-5-4-6-16(17)18(19)23-13-12-22-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3
PYSIPYLGQHYFFZ-UHFFFAOYSA-N
CSID:7148727, http://www.chemspider.com/Chemical-Structure.7148727.html (accessed 04:42, May 9, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.69 (Adapted Stein & Brown method) Melting Pt (deg C): 186.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-009 (Modified Grain method) Subcooled liquid VP: 2.66E-007 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): 12.46 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.474 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.002E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -8.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9424 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4365 (weeks-months) Biowin4 (Primary Survey Model) : 3.5826 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4704 Biowin6 (MITI Non-Linear Model): 0.2337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0491 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): 3.55E-005 Pa (2.66E-007 mm Hg) Log Koa (Koawin est ): 11.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0846 Octanol/air (Koa) model: 0.132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.753 Mackay model : 0.871 Octanol/air (Koa) model: 0.913 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9300 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.990 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5728 Log Koc: 3.758 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec Kb Half-Life at pH 8: 97.540 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.740 (BCF = 54.96) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 6.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.617E+007 hours (6.736E+005 days) Half-Life from Model Lake : 1.764E+008 hours (7.348E+006 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.0026 5.98 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.414 8.1e+003 0 Persistence Time: 1.79e+003 hr
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