Try beta.chemspider
- Double-bond stereo
(2E)-1-(3-Bromophenyl)-3-(2,4-dimethoxyphenyl)-2-propen-1-one
COc1ccc(c(c1)OC)/C=C/C(=O)c2cccc(c2)Br
InChI=1S/C17H15BrO3/c1-20-15-8-6-12(17(11-15)21-2)7-9-16(19)13-4-3-5-14(18)10-13/h3-11H,1-2H3/b9-7+
INGAAJJTKPAZIR-VQHVLOKHSA-N
CSID:4503138, http://www.chemspider.com/Chemical-Structure.4503138.html (accessed 01:18, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.71 (Adapted Stein & Brown method) Melting Pt (deg C): 156.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-007 (Modified Grain method) Subcooled liquid VP: 4.82E-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): 0.6126 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5755 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 : 3.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.641E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -7.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7426 Biowin2 (Non-Linear Model) : 0.6092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1572 (months ) Biowin4 (Primary Survey Model) : 3.3253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4249 Biowin6 (MITI Non-Linear Model): 0.1708 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): 0.000643 Pa (4.82E-006 mm Hg) Log Koa (Koawin est ): 12.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00467 Octanol/air (Koa) model: 0.953 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.144 Mackay model : 0.272 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.3992 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 224.0592 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.573 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): 0.208 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3008 Log Koc: 3.478 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 = 2.086 (BCF = 121.9) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 3.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.378E+006 hours (1.407E+005 days) Half-Life from Model Lake : 3.685E+007 hours (1.535E+006 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.00155 1.11 1000 Water 7.35 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 11.8 1.3e+004 0 Persistence Time: 3.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight