2,6-Dibromo-4-(chloroimino)-2,5-cyclohexadien-1-one
C1=C(C(=O)C(=CC1=NCl)Br)Br
InChI=1S/C6H2Br2ClNO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H
JYWKEVKEKOTYEX-UHFFFAOYSA-N
CSID:10378, http://www.chemspider.com/Chemical-Structure.10378.html (accessed 08:01, Apr 18, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.82 (Adapted Stein & Brown method) Melting Pt (deg C): 99.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000189 (Modified Grain method) MP (exp database): 83 deg C Subcooled liquid VP: 0.000677 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): 148 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 58.8 mg/L (25 deg C) Exper. Ref: MERCK (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 306.46 mg/L Wat Sol (Exper. database match) = 58.80 Exper. Ref: MERCK (1996) 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 : 2.57E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.030E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -4.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5195 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5731 (weeks-months) Biowin4 (Primary Survey Model) : 3.4644 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1452 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0153 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): 0.0903 Pa (0.000677 mm Hg) Log Koa (Koawin est ): 7.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32E-005 Octanol/air (Koa) model: 4.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0012 Mackay model : 0.00265 Octanol/air (Koa) model: 0.000333 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.8158 E-12 cm3/molecule-sec Half-Life = 0.676 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.115 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): 0.00193 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 129.6 Log Koc: 2.113 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 = 1.034 (BCF = 10.8) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 2.57E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3943 hours (164.3 days) Half-Life from Model Lake : 4.316E+004 hours (1798 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.553 15.8 1000 Water 24.8 900 1000 Soil 74.5 1.8e+003 1000 Sediment 0.134 8.1e+003 0 Persistence Time: 976 hr
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