Try beta.chemspider
- Double-bond stereo
(2Z)-3-(1,3-Benzodioxol-5-yl)-2-bromo-1-(2,4-dichloro-5-fluorophenyl)-2-propen-1-one
Fc1cc(c(Cl)cc1Cl)C(=O)C(\Br)=C\c2ccc3OCOc3c2
InChI=1S/C16H8BrCl2FO3/c17-10(3-8-1-2-14-15(4-8)23-7-22-14)16(21)9-5-13(20)12(19)6-11(9)18/h1-6H,7H2/b10-3-
BJFXAFFFIVUFMJ-KMKOMSMNSA-N
CSID:9815062, http://www.chemspider.com/Chemical-Structure.9815062.html (accessed 02:15, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.86 (Adapted Stein & Brown method) Melting Pt (deg C): 183.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-008 (Modified Grain method) Subcooled liquid VP: 7.39E-007 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): 0.592 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.515E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -6.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3604 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4443 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9211 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2235 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1207 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): 9.85E-005 Pa (7.39E-007 mm Hg) Log Koa (Koawin est ): 10.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0304 Octanol/air (Koa) model: 0.0104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.524 Mackay model : 0.709 Octanol/air (Koa) model: 0.455 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.0766 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.663400 E-17 cm3/molecule-sec Half-Life = 0.246 Days (at 7E11 mol/cm3) Half-Life = 5.898 Hrs Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 284.2 Log Koc: 2.454 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 = 1.707 (BCF = 50.96) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 9.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.252E+005 hours (5218 days) Half-Life from Model Lake : 1.366E+006 hours (5.693E+004 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.0084 1.09 1000 Water 5.63 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 4.28 3.89e+004 0 Persistence Time: 5.17e+003 hr
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