- Double-bond stereo
(2E)-3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one
COc1ccc(cc1OC)/C(=C/C(=O)N2CCOCC2)/c3ccc(cc3)Cl
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
QNBTYORWCCMPQP-NBVRZTHBSA-N
CSID:4735560, http://www.chemspider.com/Chemical-Structure.4735560.html (accessed 11:49, Sep 27, 2023)
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) = 2.36 Log Kow (Exper. database match) = 2.68 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.21 (Adapted Stein & Brown method) Melting Pt (deg C): 210.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-009 (Modified Grain method) MP (exp database): 148 deg C VP (exp database): 7.38E-09 mm Hg at 25 deg C Subcooled liquid VP: 1.21E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 18.72 log Kow used: 2.68 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.262E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (exp database) Log Kaw used: -13.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5071 Biowin2 (Non-Linear Model) : 0.3195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9563 (months ) Biowin4 (Primary Survey Model) : 3.4727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2264 Biowin6 (MITI Non-Linear Model): 0.0263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4160 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): 1.61E-005 Pa (1.21E-007 mm Hg) Log Koa (Koawin est ): 16.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.186 Octanol/air (Koa) model: 2.84E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.87 Mackay model : 0.937 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.6732 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.203 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9732 Log Koc: 3.988 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.364 (BCF = 23.1) log Kow used: 2.68 (expkow database) Volatilization from Water: Henry LC: 1.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.142E+012 hours (4.757E+010 days) Half-Life from Model Lake : 1.245E+013 hours (5.189E+011 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 4.28e-008 0.751 1000 Water 12.8 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.157 1.3e+004 0 Persistence Time: 2.5e+003 hr
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