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N-[2-(4-Ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]-4-biphenylcarboxamide
CCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=O)c4ccc(cc4)c5ccccc5)C
InChI=1S/C28H24N4O/c1-3-20-9-15-24(16-10-20)32-30-26-17-19(2)25(18-27(26)31-32)29-28(33)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-18H,3H2,1-2H3,(H,29,33)
SFMCPYQGNOPDBA-UHFFFAOYSA-N
CSID:3161009, http://www.chemspider.com/Chemical-Structure.3161009.html (accessed 22:52, Jun 15, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.19 (Adapted Stein & Brown method) Melting Pt (deg C): 294.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-016 (Modified Grain method) Subcooled liquid VP: 7.68E-013 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): 0.006266 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0007377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.985E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -15.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9892 Biowin2 (Non-Linear Model) : 0.9249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0614 (months ) Biowin4 (Primary Survey Model) : 3.2970 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3386 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5182 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): 1.02E-010 Pa (7.68E-013 mm Hg) Log Koa (Koawin est ): 21.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E+004 Octanol/air (Koa) model: 1.05E+009 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 = 15.1044 E-12 cm3/molecule-sec Half-Life = 0.708 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.498 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 : 9.658E+007 Log Koc: 7.985 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 = 4.247 (BCF = 1.764e+004) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 1.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.118E+013 hours (3.382E+012 days) Half-Life from Model Lake : 8.856E+014 hours (3.69E+013 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 8.97e-005 17 1000 Water 1.68 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 52.7 1.3e+004 0 Persistence Time: 5.77e+003 hr
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