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Methyl N-(2-ethoxy-2-oxoethyl)-N-[(4-methoxyphenyl)sulfonyl]serinate
O=C(OC)C(N(S(=O)(=O)c1ccc(OC)cc1)CC(=O)OCC)CO
InChI=1S/C15H21NO8S/c1-4-24-14(18)9-16(13(10-17)15(19)23-3)25(20,21)12-7-5-11(22-2)6-8-12/h5-8,13,17H,4,9-10H2,1-3H3
XCEFWMBAFOSYKP-UHFFFAOYSA-N
CSID:9409261, http://www.chemspider.com/Chemical-Structure.9409261.html (accessed 01:08, Jul 6, 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) = -0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.50 (Adapted Stein & Brown method) Melting Pt (deg C): 183.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-011 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 8582 log Kow used: -0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24716 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.181E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.35 (KowWin est) Log Kaw used: -12.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2078 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7519 (weeks ) Biowin4 (Primary Survey Model) : 3.9706 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7709 Biowin6 (MITI Non-Linear Model): 0.6537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7823 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.25E-007 Pa (1.69E-009 mm Hg) Log Koa (Koawin est ): 11.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.3 Octanol/air (Koa) model: 0.153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0394 E-12 cm3/molecule-sec Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.204E-001 L/mol-sec Kb Half-Life at pH 8: 12.930 days Kb Half-Life at pH 7: 129.304 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.35 (estimated) Volatilization from Water: Henry LC: 1.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.482E+010 hours (2.701E+009 days) Half-Life from Model Lake : 7.071E+011 hours (2.946E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000267 12.2 1000 Water 38.8 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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