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4-Bromo-2-methyl-6-{[4-(1-piperidinylsulfonyl)phenyl]hydrazono}-2,4-cyclohexadien-1-one
CC1=CC(Br)=CC(=NNC2C=CC(=CC=2)S(=O)(=O)N2CCCCC2)C1=O
InChI=1S/C18H20BrN3O3S/c1-13-11-14(19)12-17(18(13)23)21-20-15-5-7-16(8-6-15)26(24,25)22-9-3-2-4-10-22/h5-8,11-12,20H,2-4,9-10H2,1H3
RCLDFBOMRIFUJC-UHFFFAOYSA-N
CSID:5232963, http://www.chemspider.com/Chemical-Structure.5232963.html (accessed 09:27, Apr 26, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.43 (Adapted Stein & Brown method) Melting Pt (deg C): 234.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-011 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 1.302 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.149 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.430E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -9.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4995 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2370 (months ) Biowin4 (Primary Survey Model) : 3.2285 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2331 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4051 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): 2.4E-007 Pa (1.8E-009 mm Hg) Log Koa (Koawin est ): 13.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.5 Octanol/air (Koa) model: 9.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.7033 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.341 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.737100 E-17 cm3/molecule-sec Half-Life = 1.555 Days (at 7E11 mol/cm3) Half-Life = 37.314 Hrs 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 : 1.072E+004 Log Koc: 4.030 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 = 2.124 (BCF = 133.1) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 2.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.256E+008 hours (1.773E+007 days) Half-Life from Model Lake : 4.643E+009 hours (1.935E+008 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.00898 2.5 1000 Water 9.58 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.61e+003 hr
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