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2-(1H-Benzotriazol-1-yl)-N-{1-(4-fluorophenyl)-2-[(3-methylbutyl)amino]-2-oxoethyl}-N-(2-methylphenyl)acetamide
Cc1ccccc1N(C(c2ccc(cc2)F)C(=O)NCCC(C)C)C(=O)Cn3c4ccccc4nn3
InChI=1S/C28H30FN5O2/c1-19(2)16-17-30-28(36)27(21-12-14-22(29)15-13-21)34(24-10-6-4-8-20(24)3)26(35)18-33-25-11-7-5-9-23(25)31-32-33/h4-15,19,27H,16-18H2,1-3H3,(H,30,36)
CRMDCFFIARUJFQ-UHFFFAOYSA-N
CSID:2446512, http://www.chemspider.com/Chemical-Structure.2446512.html (accessed 01:57, May 7, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.61 (Adapted Stein & Brown method) Melting Pt (deg C): 296.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-016 (Modified Grain method) Subcooled liquid VP: 6.23E-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): 0.005911 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.458E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -12.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1804 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5315 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2391 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0305 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): 8.31E-011 Pa (6.23E-013 mm Hg) Log Koa (Koawin est ): 18.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E+004 Octanol/air (Koa) model: 3.68E+005 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 = 40.3060 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.184 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 : 1.581E+007 Log Koc: 7.199 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 = 3.955 (BCF = 9015) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 1.83E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.065E+010 hours (2.944E+009 days) Half-Life from Model Lake : 7.707E+011 hours (3.211E+010 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.0166 6.37 1000 Water 1.34 4.32e+003 1000 Soil 52.8 8.64e+003 1000 Sediment 45.8 3.89e+004 0 Persistence Time: 1.05e+004 hr
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