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2-(3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetamide
C1=C(C(=O)C(=CC1(CC(=O)N)O)Br)Br
InChI=1S/C8H7Br2NO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12)
OPJJYFWUWHEWDE-UHFFFAOYSA-N
CSID:90660, http://www.chemspider.com/Chemical-Structure.90660.html (accessed 00:08, 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) = -1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.37 (Adapted Stein & Brown method) Melting Pt (deg C): 183.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-010 (Modified Grain method) Subcooled liquid VP: 1.45E-008 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): 1.147e+005 log Kow used: -1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0745e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.208E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.31 (KowWin est) Log Kaw used: -15.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5336 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2501 (weeks-months) Biowin4 (Primary Survey Model) : 3.4794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3127 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1392 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): 1.93E-006 Pa (1.45E-008 mm Hg) Log Koa (Koawin est ): 14.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55 Octanol/air (Koa) model: 89.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.6177 E-12 cm3/molecule-sec Half-Life = 0.519 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.225 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.049000 E-17 cm3/molecule-sec Half-Life = 23.388 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -1.31 (estimated) Volatilization from Water: Henry LC: 3.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.208E+014 hours (1.337E+013 days) Half-Life from Model Lake : 3.5E+015 hours (1.458E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.53e-009 12.2 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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