Try beta.chemspider
- Double-bond stereo
(1E)-1,5-Bis(5-bromo-2-hydroxyphenyl)-1,4-pentadien-3-one
c1cc(c(cc1Br)C=CC(=O)/C=C/c2cc(ccc2O)Br)O
InChI=1S/C17H12Br2O3/c18-13-3-7-16(21)11(9-13)1-5-15(20)6-2-12-10-14(19)4-8-17(12)22/h1-10,21-22H/b5-1+,6-2?
GHQJYKKGXCSWOF-XBFGBUBWSA-N
CSID:4510478, http://www.chemspider.com/Chemical-Structure.4510478.html (accessed 02:48, Apr 24, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.56 (Adapted Stein & Brown method) Melting Pt (deg C): 207.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-011 (Modified Grain method) Subcooled liquid VP: 1.17E-009 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): 0.6051 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.254E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -14.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5634 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0803 (months ) Biowin4 (Primary Survey Model) : 2.9860 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1043 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2610 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): 1.56E-007 Pa (1.17E-009 mm Hg) Log Koa (Koawin est ): 19.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.2 Octanol/air (Koa) model: 8.75E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.7210 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 63.0410 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.224 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.036 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.579E+004 Log Koc: 4.933 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 = 2.628 (BCF = 424.2) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 4.75E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.538E+013 hours (1.058E+012 days) Half-Life from Model Lake : 2.769E+014 hours (1.154E+013 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 2.01e-007 3.32 1000 Water 6.74 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 14.4 1.3e+004 0 Persistence Time: 3.33e+003 hr
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