2-(2,4-Dimethylphenoxy)-N-[2-(4-methoxyphenyl)-2H-benzotriazol-5-yl]acetamide
Cc1ccc(c(c1)C)OCC(=O)Nc2ccc3c(c2)nn(n3)c4ccc(cc4)OC
InChI=1S/C23H22N4O3/c1-15-4-11-22(16(2)12-15)30-14-23(28)24-17-5-10-20-21(13-17)26-27(25-20)18-6-8-19(29-3)9-7-18/h4-13H,14H2,1-3H3,(H,24,28)
YXSSBRXVASOBIT-UHFFFAOYSA-N
CSID:1028224, http://www.chemspider.com/Chemical-Structure.1028224.html (accessed 14:04, Jun 5, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.66 (Adapted Stein & Brown method) Melting Pt (deg C): 265.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-014 (Modified Grain method) Subcooled liquid VP: 3.44E-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): 0.178 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.377E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -16.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1393 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9896 (months ) Biowin4 (Primary Survey Model) : 3.4897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2469 Biowin6 (MITI Non-Linear Model): 0.0357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1272 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): 4.59E-009 Pa (3.44E-011 mm Hg) Log Koa (Koawin est ): 21.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 654 Octanol/air (Koa) model: 3.87E+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 = 59.4197 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.160 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 : 1.748E+006 Log Koc: 6.242 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 = 3.105 (BCF = 1274) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 1.35E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.7E+014 hours (3.625E+013 days) Half-Life from Model Lake : 9.491E+015 hours (3.955E+014 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 2.54e-007 4.32 1000 Water 6.38 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 17.1 1.3e+004 0 Persistence Time: 3.43e+003 hr
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