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- Double-bond stereo
(2E)-2-(3-Bromobenzylidene)-1-indanone
c1ccc2c(c1)C/C(=C\c3cccc(c3)Br)/C2=O
InChI=1S/C16H11BrO/c17-14-6-3-4-11(9-14)8-13-10-12-5-1-2-7-15(12)16(13)18/h1-9H,10H2/b13-8+
BVIWTKYMZMLBTA-MDWZMJQESA-N
CSID:4579906, http://www.chemspider.com/Chemical-Structure.4579906.html (accessed 16:57, Jul 10, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.38 (Adapted Stein & Brown method) Melting Pt (deg C): 143.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-006 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.3313 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22315 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 : 5.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.271E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -5.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5563 Biowin2 (Non-Linear Model) : 0.0577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3047 (weeks-months) Biowin4 (Primary Survey Model) : 3.1718 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1229 Biowin6 (MITI Non-Linear Model): 0.0516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5146 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): 0.00224 Pa (1.68E-005 mm Hg) Log Koa (Koawin est ): 11.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00134 Octanol/air (Koa) model: 0.0259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0461 Mackay model : 0.0968 Octanol/air (Koa) model: 0.675 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5835 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.508 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.051E+004 Log Koc: 4.021 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 = 2.584 (BCF = 383.5) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 5.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.911E+004 hours (796.2 days) Half-Life from Model Lake : 2.086E+005 hours (8692 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 0.0369 1.57 1000 Water 8.17 900 1000 Soil 52.1 1.8e+003 1000 Sediment 39.7 8.1e+003 0 Persistence Time: 1.8e+003 hr
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