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2-Methyl-3-nitro-N-(2-phenyl-2H-benzotriazol-5-yl)benzamide
Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2ccc3c(c2)nn(n3)c4ccccc4
InChI=1S/C20H15N5O3/c1-13-16(8-5-9-19(13)25(27)28)20(26)21-14-10-11-17-18(12-14)23-24(22-17)15-6-3-2-4-7-15/h2-12H,1H3,(H,21,26)
IKGFTJMTTGLYPE-UHFFFAOYSA-N
CSID:1141064, http://www.chemspider.com/Chemical-Structure.1141064.html (accessed 16:46, Jul 6, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.44 (Adapted Stein & Brown method) Melting Pt (deg C): 263.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-013 (Modified Grain method) Subcooled liquid VP: 4.18E-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): 0.6944 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.146E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -16.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6577 Biowin2 (Non-Linear Model) : 0.5660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0974 (months ) Biowin4 (Primary Survey Model) : 3.3425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3277 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1492 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): 5.57E-009 Pa (4.18E-011 mm Hg) Log Koa (Koawin est ): 20.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 538 Octanol/air (Koa) model: 1.14E+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 = 10.4712 E-12 cm3/molecule-sec Half-Life = 1.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.258 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 : 9.618E+005 Log Koc: 5.983 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 = 2.382 (BCF = 241.1) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 5.26E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.151E+015 hours (8.962E+013 days) Half-Life from Model Lake : 2.346E+016 hours (9.776E+014 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 9.52e-008 24.5 1000 Water 8.49 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.93e+003 hr
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