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N-[2-(4-Ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]-3,4-dimethoxybenzamide
CCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=O)c4ccc(c(c4)OC)OC)C
InChI=1S/C24H24N4O3/c1-5-16-6-9-18(10-7-16)28-26-20-12-15(2)19(14-21(20)27-28)25-24(29)17-8-11-22(30-3)23(13-17)31-4/h6-14H,5H2,1-4H3,(H,25,29)
NSDVRDKHFMEVBK-UHFFFAOYSA-N
CSID:4373706, http://www.chemspider.com/Chemical-Structure.4373706.html (accessed 19:01, Apr 25, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.26 (Adapted Stein & Brown method) Melting Pt (deg C): 270.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-014 (Modified Grain method) Subcooled liquid VP: 1.71E-011 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): 0.5094 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.658E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -16.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1326 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9586 (months ) Biowin4 (Primary Survey Model) : 3.4695 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0512 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9669 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): 2.28E-009 Pa (1.71E-011 mm Hg) Log Koa (Koawin est ): 20.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+003 Octanol/air (Koa) model: 1.79E+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 = 27.2450 E-12 cm3/molecule-sec Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.711 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.322E+006 Log Koc: 6.121 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 = 2.615 (BCF = 412) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 6.84E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.747E+015 hours (7.279E+013 days) Half-Life from Model Lake : 1.906E+016 hours (7.94E+014 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 3.05e-007 9.42 1000 Water 8.04 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 5.09 1.3e+004 0 Persistence Time: 3.01e+003 hr
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