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5-[(2,6-Dichlorophenyl)amino]-4-hydroxy-3-undecyl-1,2-benzoquinone
CCCCCCCCCCCC1=C(C(=CC(=O)C1=O)Nc2c(cccc2Cl)Cl)O
InChI=1S/C23H29Cl2NO3/c1-2-3-4-5-6-7-8-9-10-12-16-22(28)19(15-20(27)23(16)29)26-21-17(24)13-11-14-18(21)25/h11,13-15,26,28H,2-10,12H2,1H3
RUOLLJMYRKEVTC-UHFFFAOYSA-N
CSID:2610343, http://www.chemspider.com/Chemical-Structure.2610343.html (accessed 04:30, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.88 (Adapted Stein & Brown method) Melting Pt (deg C): 244.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-015 (Modified Grain method) Subcooled liquid VP: 1.39E-012 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): 0.0008922 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00025885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.724E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -12.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2074 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1405 (months ) Biowin4 (Primary Survey Model) : 3.1747 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0509 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6107 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): 1.85E-010 Pa (1.39E-012 mm Hg) Log Koa (Koawin est ): 19.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+004 Octanol/air (Koa) model: 1.02E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.4933 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.334 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1664 Log Koc: 3.221 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 = 2.800 (BCF = 631.1) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 1.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.883E+010 hours (3.701E+009 days) Half-Life from Model Lake : 9.691E+011 hours (4.038E+010 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.0141 2.93 1000 Water 1.34 1.44e+003 1000 Soil 36.5 2.88e+003 1000 Sediment 62.2 1.3e+004 0 Persistence Time: 5.32e+003 hr
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