Try beta.chemspider
3-(2,3-Dimethoxyphenyl)-1-(4-iodophenyl)-2-propen-1-one
COc1cccc(c1OC)C=CC(=O)c2ccc(cc2)I
InChI=1S/C17H15IO3/c1-20-16-5-3-4-13(17(16)21-2)8-11-15(19)12-6-9-14(18)10-7-12/h3-11H,1-2H3
YXIJTIYJYWHOFY-UHFFFAOYSA-N
CSID:2211110, http://www.chemspider.com/Chemical-Structure.2211110.html (accessed 09:21, Jul 6, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.95 (Adapted Stein & Brown method) Melting Pt (deg C): 163.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-008 (Modified Grain method) Subcooled liquid VP: 1.72E-006 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): 0.5067 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25812 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 : 1.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.613E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -8.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0719 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1444 (months ) Biowin4 (Primary Survey Model) : 3.2839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2657 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1740 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): 0.000229 Pa (1.72E-006 mm Hg) Log Koa (Koawin est ): 12.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0131 Octanol/air (Koa) model: 0.942 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.321 Mackay model : 0.511 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0591 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 42.7191 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.204 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.005 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): 0.416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3070 Log Koc: 3.487 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 = 1.902 (BCF = 79.74) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.183E+006 hours (2.576E+005 days) Half-Life from Model Lake : 6.745E+007 hours (2.811E+006 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00131 5.15 1000 Water 7.78 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.17 1.3e+004 0 Persistence Time: 3.06e+003 hr
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