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- Double-bond stereo
(2E)-3-[4-(Dimethylamino)phenyl]-1-phenyl-2-propen-1-one
CN(C)c1ccc(cc1)/C=C/C(=O)c2ccccc2
InChI=1S/C17H17NO/c1-18(2)16-11-8-14(9-12-16)10-13-17(19)15-6-4-3-5-7-15/h3-13H,1-2H3/b13-10+
PDKPRWFMRVBCOB-JLHYYAGUSA-N
CSID:4526350, http://www.chemspider.com/Chemical-Structure.4526350.html (accessed 19:13, May 21, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.18 (Adapted Stein & Brown method) Melting Pt (deg C): 117.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-006 (Modified Grain method) Subcooled liquid VP: 5.43E-005 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): 12.34 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.787E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -6.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5576 Biowin2 (Non-Linear Model) : 0.1920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3885 (weeks-months) Biowin4 (Primary Survey Model) : 3.1798 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0845 Biowin6 (MITI Non-Linear Model): 0.0277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5775 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): 0.00724 Pa (5.43E-005 mm Hg) Log Koa (Koawin est ): 10.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000414 Octanol/air (Koa) model: 0.0113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0147 Mackay model : 0.0321 Octanol/air (Koa) model: 0.475 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.2696 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 224.9296 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.571 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): 0.0234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1673 Log Koc: 3.223 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 = 1.413 (BCF = 25.88) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 3.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.522E+005 hours (1.051E+004 days) Half-Life from Model Lake : 2.752E+006 hours (1.147E+005 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.0174 1.11 1000 Water 13.4 900 1000 Soil 84.4 1.8e+003 1000 Sediment 2.17 8.1e+003 0 Persistence Time: 1.48e+003 hr
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