- Double-bond stereo
Methyl (2E)-3-[4-(4-morpholinylsulfonyl)phenyl]acrylate
COC(=O)/C=C/c1ccc(cc1)S(=O)(=O)N2CCOCC2
InChI=1S/C14H17NO5S/c1-19-14(16)7-4-12-2-5-13(6-3-12)21(17,18)15-8-10-20-11-9-15/h2-7H,8-11H2,1H3/b7-4+
LSYXCGSWHIIDSQ-QPJJXVBHSA-N
CSID:4465308, http://www.chemspider.com/Chemical-Structure.4465308.html (accessed 16:44, Apr 19, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.10 (Adapted Stein & Brown method) Melting Pt (deg C): 171.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-008 (Modified Grain method) Subcooled liquid VP: 1.71E-006 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): 1405 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3627.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.531E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -9.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4261 Biowin2 (Non-Linear Model) : 0.3181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6427 (weeks-months) Biowin4 (Primary Survey Model) : 3.6177 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2556 Biowin6 (MITI Non-Linear Model): 0.0678 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3377 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): 0.000228 Pa (1.71E-006 mm Hg) Log Koa (Koawin est ): 10.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0132 Octanol/air (Koa) model: 0.00587 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.322 Mackay model : 0.513 Octanol/air (Koa) model: 0.32 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.1685 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 97.8285 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.349 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.312 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.417 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 173 Log Koc: 2.238 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.089 (BCF = 1.227) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 1.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.655E+007 hours (4.023E+006 days) Half-Life from Model Lake : 1.053E+009 hours (4.389E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000222 2.45 1000 Water 40.4 900 1000 Soil 59.5 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.06e+003 hr
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