Try beta.chemspider
2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl 3-[4-(diethylsulfamoyl)phenyl]acrylate
CCN(CC)S(=O)(=O)c1ccc(cc1)C=CC(=O)OCC(=O)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C24H29NO8S/c1-6-25(7-2)34(28,29)19-11-8-17(9-12-19)10-13-23(27)33-16-20(26)18-14-21(30-3)24(32-5)22(15-18)31-4/h8-15H,6-7,16H2,1-5H3
AEZVUJWRUSGVOZ-UHFFFAOYSA-N
CSID:2920067, http://www.chemspider.com/Chemical-Structure.2920067.html (accessed 05:21, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.93 (Adapted Stein & Brown method) Melting Pt (deg C): 255.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-013 (Modified Grain method) Subcooled liquid VP: 1.2E-010 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): 3.666 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.457E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -13.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0903 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0563 (months ) Biowin4 (Primary Survey Model) : 3.5766 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5089 Biowin6 (MITI Non-Linear Model): 0.0950 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1106 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): 1.6E-008 Pa (1.2E-010 mm Hg) Log Koa (Koawin est ): 16.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 188 Octanol/air (Koa) model: 6.28E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.9174 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 130.5774 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.983 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.779E+004 Log Koc: 4.250 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.873E-001 L/mol-sec Kb Half-Life at pH 8: 42.833 days Kb Half-Life at pH 7: 1.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.574 (BCF = 3.751) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 5.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.413E+012 hours (1.005E+011 days) Half-Life from Model Lake : 2.632E+013 hours (1.097E+012 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 3.71e-005 1.86 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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