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- Double-bond stereo
(2E)-1-(4-Bromophenyl)-3-(1H-pyrrol-2-yl)-2-propen-1-one
c1cc([nH]c1)/C=C/C(=O)c2ccc(cc2)Br
InChI=1S/C13H10BrNO/c14-11-5-3-10(4-6-11)13(16)8-7-12-2-1-9-15-12/h1-9,15H/b8-7+
VLECYLGSGFXFSA-BQYQJAHWSA-N
Date of deprecation: 16:42, May 20, 2015 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.29 (Adapted Stein & Brown method) Melting Pt (deg C): 130.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-006 (Modified Grain method) Subcooled liquid VP: 3.47E-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): 19.72 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.322 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 : 1.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.601E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -8.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5126 Biowin2 (Non-Linear Model) : 0.0455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4305 (weeks-months) Biowin4 (Primary Survey Model) : 3.2736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2451 Biowin6 (MITI Non-Linear Model): 0.0986 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3709 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): 0.00463 Pa (3.47E-005 mm Hg) Log Koa (Koawin est ): 11.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000648 Octanol/air (Koa) model: 0.104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0229 Mackay model : 0.0493 Octanol/air (Koa) model: 0.893 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.2761 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 126.9361 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.033 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.011 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3153 Log Koc: 3.499 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 = 1.104 (BCF = 12.7) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 1.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.277E+006 hours (2.615E+005 days) Half-Life from Model Lake : 6.847E+007 hours (2.853E+006 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.00117 1.91 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.725 8.1e+003 0 Persistence Time: 1.82e+003 hr
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