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- Double-bond stereo
Ethyl 2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl (2E)-2-butenedioate
CCOC(=O)/C=C/C(=O)OCC(=O)c1cc(c(c(c1)OC)OC)OC
InChI=1S/C17H20O8/c1-5-24-15(19)6-7-16(20)25-10-12(18)11-8-13(21-2)17(23-4)14(9-11)22-3/h6-9H,5,10H2,1-4H3/b7-6+
NIVMBASZCZYLHJ-VOTSOKGWSA-N
CSID:4867950, http://www.chemspider.com/Chemical-Structure.4867950.html (accessed 04:34, Jun 1, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.10 (Adapted Stein & Brown method) Melting Pt (deg C): 132.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-007 (Modified Grain method) Subcooled liquid VP: 4.22E-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): 105.1 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 418.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-014 atm-m3/mole Group Method: 6.29E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.548E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -11.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3307 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5041 (weeks-months) Biowin4 (Primary Survey Model) : 4.0065 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1841 Biowin6 (MITI Non-Linear Model): 0.9638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7177 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): 0.000563 Pa (4.22E-006 mm Hg) Log Koa (Koawin est ): 13.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00533 Octanol/air (Koa) model: 19.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.299 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.6492 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 99.5802 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.301 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.289 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.72 Log Koc: 1.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.786E+000 L/mol-sec Kb Half-Life at pH 8: 1.182 days Kb Half-Life at pH 7: 11.822 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.044 (BCF = 1.105) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 3.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.061E+010 hours (1.276E+009 days) Half-Life from Model Lake : 3.34E+011 hours (1.391E+010 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 4.12e-007 2.58 1000 Water 22 900 1000 Soil 77.9 1.8e+003 1000 Sediment 0.0912 8.1e+003 0 Persistence Time: 1.45e+003 hr
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