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- Double-bond stereo
3-Hydroxy-N-(2-methylphenyl)-4-[(E)-(2,4,5-trichlorophenyl)diazenyl]-2-naphthamide
Cc1ccccc1NC(=O)c2cc3ccccc3c(c2O)/N=N/c4cc(c(cc4Cl)Cl)Cl
InChI=1S/C24H16Cl3N3O2/c1-13-6-2-5-9-20(13)28-24(32)16-10-14-7-3-4-8-15(14)22(23(16)31)30-29-21-12-18(26)17(25)11-19(21)27/h2-12,31H,1H3,(H,28,32)/b30-29+
JQNJCQYNSLCFAC-QVIHXGFCSA-N
CSID:19071290, http://www.chemspider.com/Chemical-Structure.19071290.html (accessed 03:58, 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) = 9.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.07 (Adapted Stein & Brown method) Melting Pt (deg C): 290.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-017 (Modified Grain method) Subcooled liquid VP: 7.5E-014 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): 1.724e-005 log Kow used: 9.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00024492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.149E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.21 (KowWin est) Log Kaw used: -12.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1083 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1350 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7761 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4347 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2794 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): 1E-011 Pa (7.5E-014 mm Hg) Log Koa (Koawin est ): 21.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E+005 Octanol/air (Koa) model: 5.09E+008 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 = 26.3802 E-12 cm3/molecule-sec Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.865 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.005E+005 Log Koc: 5.778 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 = 1.000 (BCF = 10) log Kow used: 9.21 (estimated) Volatilization from Water: Henry LC: 1.91E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.749E+010 hours (2.812E+009 days) Half-Life from Model Lake : 7.363E+011 hours (3.068E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.024 9.73 1000 Water 0.689 4.32e+003 1000 Soil 44.2 8.64e+003 1000 Sediment 55.1 3.89e+004 0 Persistence Time: 1.19e+004 hr
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