2-(5-Chloro-2H-benzotriazol-2-yl)-4,6-bis(2-methyl-2-propanyl)phenol
CC(C)(C)c1cc(c(c(c1)n2nc3ccc(cc3n2)Cl)O)C(C)(C)C
InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3
UWSMKYBKUPAEJQ-UHFFFAOYSA-N
CSID:69879, http://www.chemspider.com/Chemical-Structure.69879.html (accessed 04:49, Mar 29, 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) = 6.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.33 (Adapted Stein & Brown method) Melting Pt (deg C): 200.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-010 (Modified Grain method) Subcooled liquid VP: 1.91E-008 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): 0.02628 log Kow used: 6.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.856E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.91 (KowWin est) Log Kaw used: -10.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1427 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8338 (months ) Biowin4 (Primary Survey Model) : 2.8989 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1034 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1085 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): 2.55E-006 Pa (1.91E-008 mm Hg) Log Koa (Koawin est ): 17.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18 Octanol/air (Koa) model: 1.78E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1659 E-12 cm3/molecule-sec Half-Life = 0.812 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.749 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.238E+006 Log Koc: 6.719 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 = 4.174 (BCF = 1.493e+004) log Kow used: 6.91 (estimated) Volatilization from Water: Henry LC: 2.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.042E+009 hours (1.684E+008 days) Half-Life from Model Lake : 4.41E+010 hours (1.837E+009 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 3.84e-005 19.5 1000 Water 1.33 1.44e+003 1000 Soil 43.3 2.88e+003 1000 Sediment 55.4 1.3e+004 0 Persistence Time: 6.08e+003 hr
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