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- Double-bond stereo
Ethyl (2E)-3-{4-[2-(4-sec-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl}-2-cyanoacrylate
CCC(C)c1ccc(cc1)OCCOc2c(cc(cc2Cl)/C=C(\C#N)/C(=O)OCC)OC
InChI=1S/C25H28ClNO5/c1-5-17(3)19-7-9-21(10-8-19)31-11-12-32-24-22(26)14-18(15-23(24)29-4)13-20(16-27)25(28)30-6-2/h7-10,13-15,17H,5-6,11-12H2,1-4H3/b20-13+
YADKEAYJJRITAU-DEDYPNTBSA-N
CSID:21262735, http://www.chemspider.com/Chemical-Structure.21262735.html (accessed 03:37, May 29, 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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.49 (Adapted Stein & Brown method) Melting Pt (deg C): 232.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-011 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 0.0007353 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.090E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -10.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2787 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7892 (months ) Biowin4 (Primary Survey Model) : 3.3483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6020 Biowin6 (MITI Non-Linear Model): 0.1887 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1979 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): 3.03E-007 Pa (2.27E-009 mm Hg) Log Koa (Koawin est ): 17.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91 Octanol/air (Koa) model: 1.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.4223 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.024 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) 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 : 3.222E+005 Log Koc: 5.508 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.788 (BCF = 6.145e+004) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 4.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.66E+009 hours (1.108E+008 days) Half-Life from Model Lake : 2.902E+010 hours (1.209E+009 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00062 3.98 1000 Water 1.29 1.44e+003 1000 Soil 42.8 2.88e+003 1000 Sediment 55.9 1.3e+004 0 Persistence Time: 6.08e+003 hr
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