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- Double-bond stereo
1-[(E)-{2,5-Dimethyl-4-[(E)-(2-methylphenyl)diazenyl]phenyl}diazenyl]-2-naphthol
Cc1ccccc1/N=N/c2cc(c(cc2C)/N=N/c3c4ccccc4ccc3O)C
InChI=1S/C25H22N4O/c1-16-8-4-7-11-21(16)26-27-22-14-18(3)23(15-17(22)2)28-29-25-20-10-6-5-9-19(20)12-13-24(25)30/h4-15,30H,1-3H3/b27-26+,29-28+
NRBKWAQSLYBVSG-ZDXBJJIESA-N
CSID:16097342, http://www.chemspider.com/Chemical-Structure.16097342.html (accessed 21:42, Jul 5, 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) = 9.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.35 (Adapted Stein & Brown method) Melting Pt (deg C): 238.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-013 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 5.679e-005 log Kow used: 9.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0003794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.48E-013 atm-m3/mole Group Method: 4.66E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.725E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.27 (KowWin est) Log Kaw used: -10.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3559 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5585 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2660 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3437 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): 1.39E-008 Pa (1.04E-010 mm Hg) Log Koa (Koawin est ): 19.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 216 Octanol/air (Koa) model: 2.04E+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 = 20.2857 E-12 cm3/molecule-sec Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.327 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 : 1.955E+006 Log Koc: 6.291 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: 9.27 (estimated) Volatilization from Water: Henry LC: 4.66E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.495E+009 hours (1.04E+008 days) Half-Life from Model Lake : 2.722E+010 hours (1.134E+009 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 0.00478 12.7 1000 Water 0.602 4.32e+003 1000 Soil 51.3 8.64e+003 1000 Sediment 48.1 3.89e+004 0 Persistence Time: 1.44e+004 hr
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