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- Double-bond stereo
2-Bromo-N-[(1E)-3-bromo-4-oxo-2,5-cyclohexadien-1-ylidene]benzamide
c1ccc(c(c1)C(=O)/N=C/2\C=CC(=O)C(=C2)Br)Br
InChI=1S/C13H7Br2NO2/c14-10-4-2-1-3-9(10)13(18)16-8-5-6-12(17)11(15)7-8/h1-7H/b16-8+
ITYKTCKWYAYKNK-LZYBPNLTSA-N
CSID:2756894, http://www.chemspider.com/Chemical-Structure.2756894.html (accessed 04:58, Jun 1, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.92 (Adapted Stein & Brown method) Melting Pt (deg C): 182.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-008 (Modified Grain method) Subcooled liquid VP: 1.1E-006 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): 3.66 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.303E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -9.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4222 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2542 (weeks-months) Biowin4 (Primary Survey Model) : 3.1750 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0470 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2010 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): 0.000147 Pa (1.1E-006 mm Hg) Log Koa (Koawin est ): 12.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0205 Octanol/air (Koa) model: 1.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.425 Mackay model : 0.621 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.3068 E-12 cm3/molecule-sec Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.321 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.199500 E-17 cm3/molecule-sec Half-Life = 5.744 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8619 Log Koc: 3.935 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 = 2.107 (BCF = 127.9) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 1.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.539E+007 hours (2.725E+006 days) Half-Life from Model Lake : 7.133E+008 hours (2.972E+007 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.000253 11.6 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.18 8.1e+003 0 Persistence Time: 1.85e+003 hr
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