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2-[(2H-Benzotriazol-5-ylamino)methyl]-4,6-dichlorophenol
Clc1cc(c(O)c(Cl)c1)CNc2ccc3nnnc3c2
InChI=1S/C13H10Cl2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-5,16,20H,6H2,(H,17,18,19)
QEHVTUCLCBXQIC-UHFFFAOYSA-N
CSID:9945952, http://www.chemspider.com/Chemical-Structure.9945952.html (accessed 04:57, May 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.83 (Adapted Stein & Brown method) Melting Pt (deg C): 209.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21E-011 (Modified Grain method) Subcooled liquid VP: 5.6E-009 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): 110.1 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1905.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.294E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -13.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1176 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0242 (months ) Biowin4 (Primary Survey Model) : 3.0023 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3033 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6500 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): 7.47E-007 Pa (5.6E-009 mm Hg) Log Koa (Koawin est ): 16.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02 Octanol/air (Koa) model: 1.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3544 E-12 cm3/molecule-sec Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.171E+005 Log Koc: 5.620 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 = 1.221 (BCF = 16.62) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 5.25E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.961E+012 hours (8.17E+010 days) Half-Life from Model Lake : 2.139E+013 hours (8.913E+011 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 5.85e-007 7.93 1000 Water 10.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.273 1.3e+004 0 Persistence Time: 2.69e+003 hr
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