- Double-bond stereo
2-Methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline
Cc1ccccc1/N=N/c2ccc(c(c2)C)N
InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+
PFRYFZZSECNQOL-WUKNDPDISA-N
CSID:7063, http://www.chemspider.com/Chemical-Structure.7063.html (accessed 05:22, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.43 (Adapted Stein & Brown method) Melting Pt (deg C): 116.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-006 (Modified Grain method) MP (exp database): 102 deg C VP (exp database): 7.50E-07 mm Hg at 25 deg C Subcooled liquid VP: 4.33E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.594 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2868 mg/L Wat Sol (Exper. database match) = 7.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-009 atm-m3/mole Group Method: 7.22E-009 atm-m3/mole Exper Database: 3.18E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.087E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -5.886 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2740 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1163 (months ) Biowin4 (Primary Survey Model) : 3.2245 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0212 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8533 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): 0.000577 Pa (4.33E-006 mm Hg) Log Koa (Koawin est ): 10.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0052 Octanol/air (Koa) model: 0.00368 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.158 Mackay model : 0.294 Octanol/air (Koa) model: 0.228 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.5817 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.352 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1446 Log Koc: 3.160 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: 4.29 (estimated) Volatilization from Water: Henry LC: 3.18E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.764E+004 hours (1152 days) Half-Life from Model Lake : 3.016E+005 hours (1.257E+004 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.0653 4.7 1000 Water 10.5 1.44e+003 1000 Soil 83 2.88e+003 1000 Sediment 6.36 1.3e+004 0 Persistence Time: 2.16e+003 hr
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