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2-(4-Ethoxyphenyl)-6-methyl-2H-benzotriazol-5-amine
CCOc1ccc(cc1)n2nc3cc(c(cc3n2)N)C
InChI=1S/C15H16N4O/c1-3-20-12-6-4-11(5-7-12)19-17-14-8-10(2)13(16)9-15(14)18-19/h4-9H,3,16H2,1-2H3
CJWZEJBAZIUQNX-UHFFFAOYSA-N
CSID:588163, http://www.chemspider.com/Chemical-Structure.588163.html (accessed 12:40, May 4, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.59 (Adapted Stein & Brown method) Melting Pt (deg C): 184.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-008 (Modified Grain method) Subcooled liquid VP: 8.9E-007 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): 39.4 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 197.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.729E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -12.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5726 Biowin2 (Non-Linear Model) : 0.5292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3383 (weeks-months) Biowin4 (Primary Survey Model) : 3.3608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0920 Biowin6 (MITI Non-Linear Model): 0.0254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2617 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): 0.000119 Pa (8.9E-007 mm Hg) Log Koa (Koawin est ): 15.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0253 Octanol/air (Koa) model: 497 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.477 Mackay model : 0.669 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6852 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.318 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.323E+005 Log Koc: 5.122 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 = 1.713 (BCF = 51.59) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.63E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.884E+010 hours (2.452E+009 days) Half-Life from Model Lake : 6.419E+011 hours (2.674E+010 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 2.76e-007 6.64 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.379 8.1e+003 0 Persistence Time: 1.8e+003 hr
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