Try beta.chemspider
- Double-bond stereo
(6E)-2,4-Dibromo-6-[(2E)-2-(8-hydroxy-2(1H)-quinolinylidene)ethylidene]-2,4-cyclohexadien-1-one
c1cc2c(c(c1)O)N/C(=C/C=C/3\C=C(C=C(C3=O)Br)Br)/C=C2
InChI=1S/C17H11Br2NO2/c18-12-8-11(17(22)14(19)9-12)5-7-13-6-4-10-2-1-3-15(21)16(10)20-13/h1-9,20-21H/b11-5+,13-7+
LZGQIRSQLUVTHH-WEFRXHSZSA-N
CSID:5016536, http://www.chemspider.com/Chemical-Structure.5016536.html (accessed 08:25, May 21, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.87 (Adapted Stein & Brown method) Melting Pt (deg C): 216.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-011 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 0.9614 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2449 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.141E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -13.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3436 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2255 (months ) Biowin4 (Primary Survey Model) : 3.2201 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2610 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2378 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): 2.89E-007 Pa (2.17E-009 mm Hg) Log Koa (Koawin est ): 17.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.4 Octanol/air (Koa) model: 3.88E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.1895 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.857901 E-17 cm3/molecule-sec Half-Life = 0.116 Days (at 7E11 mol/cm3) Half-Life = 2.790 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.202E+004 Log Koc: 4.080 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 = 2.340 (BCF = 218.9) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 1.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.706E+011 hours (3.628E+010 days) Half-Life from Model Lake : 9.498E+012 hours (3.957E+011 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 3.77e-006 0.972 1000 Water 8.55 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.27 1.3e+004 0 Persistence Time: 2.92e+003 hr
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