N-[2-(4-Chlorophenyl)-6-methyl-2H-benzotriazol-5-yl]-3-methylbutanamide
Cc1cc2c(cc1NC(=O)CC(C)C)nn(n2)c3ccc(cc3)Cl
InChI=1S/C18H19ClN4O/c1-11(2)8-18(24)20-15-10-17-16(9-12(15)3)21-23(22-17)14-6-4-13(19)5-7-14/h4-7,9-11H,8H2,1-3H3,(H,20,24)
HLBPQCZXWKETJQ-UHFFFAOYSA-N
CSID:954591, http://www.chemspider.com/Chemical-Structure.954591.html (accessed 21:43, Apr 17, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.72 (Adapted Stein & Brown method) Melting Pt (deg C): 225.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-011 (Modified Grain method) Subcooled liquid VP: 5.42E-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): 2.307 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.508E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -13.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6667 Biowin2 (Non-Linear Model) : 0.3528 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1059 (months ) Biowin4 (Primary Survey Model) : 3.3247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0846 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3774 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): 7.23E-007 Pa (5.42E-009 mm Hg) Log Koa (Koawin est ): 17.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.15 Octanol/air (Koa) model: 6.03E+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 = 13.1522 E-12 cm3/molecule-sec Half-Life = 0.813 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.759 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 7.651E+005 Log Koc: 5.884 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 = 2.431 (BCF = 269.6) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.265E+011 hours (3.861E+010 days) Half-Life from Model Lake : 1.011E+013 hours (4.212E+011 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 1.33e-006 19.5 1000 Water 8.4 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.99 1.3e+004 0 Persistence Time: 2.94e+003 hr
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