- Double-bond stereo
1-[(E)-{2-Methyl-4-[(E)-(2-methylphenyl)diazenyl]phenyl}diazenyl]-2-naphthol
Cc1ccccc1/N=N/c2ccc(c(c2)C)/N=N/c3c4ccccc4ccc3O
InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+
RCTGMCJBQGBLKT-PAMTUDGESA-N
CSID:11252033, http://www.chemspider.com/Chemical-Structure.11252033.html (accessed 09:39, Mar 19, 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) = 8.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.75 (Adapted Stein & Brown method) Melting Pt (deg C): 233.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-012 (Modified Grain method) MP (exp database): 186 dec deg C Subcooled liquid VP: 2.2E-010 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): 0.0002033 log Kow used: 8.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.97E-013 atm-m3/mole Group Method: 4.35E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.125E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.72 (KowWin est) Log Kaw used: -10.692 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3079 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6644 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0959 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2575 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0673 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): 2.93E-008 Pa (2.2E-010 mm Hg) Log Koa (Koawin est ): 19.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 102 Octanol/air (Koa) model: 6.34E+006 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 = 20.0865 E-12 cm3/molecule-sec Half-Life = 0.532 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.390 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 : 1.182E+006 Log Koc: 6.073 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: 8.72 (estimated) Volatilization from Water: Henry LC: 4.35E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.625E+009 hours (1.094E+008 days) Half-Life from Model Lake : 2.864E+010 hours (1.193E+009 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000668 12.8 1000 Water 0.589 4.32e+003 1000 Soil 52.4 8.64e+003 1000 Sediment 47 3.89e+004 0 Persistence Time: 1.49e+004 hr
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