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- Double-bond stereo
2-(2-Ethyl-1-piperidinyl)-2-oxoethyl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate
CCC1CCCCN1C(=O)COC(=O)/C=C/c2cc(c(c(c2)OC)OC)OC
InChI=1S/C21H29NO6/c1-5-16-8-6-7-11-22(16)19(23)14-28-20(24)10-9-15-12-17(25-2)21(27-4)18(13-15)26-3/h9-10,12-13,16H,5-8,11,14H2,1-4H3/b10-9+
ABFZYJQRSKUJPU-MDZDMXLPSA-N
CSID:4731632, http://www.chemspider.com/Chemical-Structure.4731632.html (accessed 07:42, Jul 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.27 (Adapted Stein & Brown method) Melting Pt (deg C): 205.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-010 (Modified Grain method) Subcooled liquid VP: 6.09E-008 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): 5.052 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.626E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -12.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3412 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2457 (months ) Biowin4 (Primary Survey Model) : 3.9487 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8242 Biowin6 (MITI Non-Linear Model): 0.6400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0707 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): 8.12E-006 Pa (6.09E-008 mm Hg) Log Koa (Koawin est ): 15.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.369 Octanol/air (Koa) model: 1.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.5166 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 256.1766 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.506 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.501 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): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.458E+004 Log Koc: 4.164 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.785E-002 L/mol-sec Kb Half-Life at pH 8: 288.060 days Kb Half-Life at pH 7: 7.887 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.856 (BCF = 71.86) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 8.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.434E+011 hours (5.974E+009 days) Half-Life from Model Lake : 1.564E+012 hours (6.517E+010 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 8.2e-007 0.975 1000 Water 9.59 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.525 1.3e+004 0 Persistence Time: 2.79e+003 hr
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