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4-[1-(1H-Benzotriazol-1-yl)-2-phenylethyl]-N-benzyl-N-methylaniline
CN(Cc1ccccc1)c2ccc(cc2)C(Cc3ccccc3)n4c5ccccc5nn4
InChI=1S/C28H26N4/c1-31(21-23-12-6-3-7-13-23)25-18-16-24(17-19-25)28(20-22-10-4-2-5-11-22)32-27-15-9-8-14-26(27)29-30-32/h2-19,28H,20-21H2,1H3
BZDFAJCRKRFLDA-UHFFFAOYSA-N
CSID:2883868, http://www.chemspider.com/Chemical-Structure.2883868.html (accessed 01:08, May 7, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.12 (Adapted Stein & Brown method) Melting Pt (deg C): 241.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-012 (Modified Grain method) Subcooled liquid VP: 7.1E-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): 0.005919 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.987E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -8.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6539 Biowin2 (Non-Linear Model) : 0.2724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9886 (months ) Biowin4 (Primary Survey Model) : 2.8971 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5907 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6958 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): 9.47E-008 Pa (7.1E-010 mm Hg) Log Koa (Koawin est ): 15.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.7 Octanol/air (Koa) model: 628 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5361 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.689E+007 Log Koc: 7.986 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 = 4.348 (BCF = 2.227e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 3.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.452E+007 hours (1.438E+006 days) Half-Life from Model Lake : 3.766E+008 hours (1.569E+007 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.012 1.28 1000 Water 1.85 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 64.5 1.3e+004 0 Persistence Time: 4.51e+003 hr
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