- Double-bond stereo
4-Chloro-2-[(2E)-3-(2-methoxyphenyl)-2-propenoyl]phenyl 4-morpholinecarboxylate
COc1ccccc1/C=C/C(=O)c2cc(ccc2OC(=O)N3CCOCC3)Cl
InChI=1S/C21H20ClNO5/c1-26-19-5-3-2-4-15(19)6-8-18(24)17-14-16(22)7-9-20(17)28-21(25)23-10-12-27-13-11-23/h2-9,14H,10-13H2,1H3/b8-6+
ANCPMCKRALSCPY-SOFGYWHQSA-N
CSID:4667885, http://www.chemspider.com/Chemical-Structure.4667885.html (accessed 06:38, Apr 18, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.06 (Adapted Stein & Brown method) Melting Pt (deg C): 210.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-010 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 4.303 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.841E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -13.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2447 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9686 (months ) Biowin4 (Primary Survey Model) : 3.3414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0570 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4120 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): 4.88E-006 Pa (3.66E-008 mm Hg) Log Koa (Koawin est ): 16.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.615 Octanol/air (Koa) model: 1.41E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.0726 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 109.7326 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.170 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): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.3 Log Koc: 2.438 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.469E-010 L/mol-sec Kb Half-Life at pH 8: 4.915E+007 years Kb Half-Life at pH 7: 4.915E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.021 (BCF = 10.51) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 9.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+012 hours (5.368E+010 days) Half-Life from Model Lake : 1.405E+013 hours (5.856E+011 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 1.54e-007 2.2 1000 Water 9.56 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.536 1.3e+004 0 Persistence Time: 2.79e+003 hr
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