N-Butyl-3-chloro-N-(2-{[3-(2-methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]amino}-2-oxoethyl)benzamide
CCCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)c3cccc(c3)Cl
InChI=1S/C26H31ClN4O2/c1-5-6-15-30(25(33)19-11-10-12-20(27)16-19)18-24(32)28-23-17-22(26(2,3)4)29-31(23)21-13-8-7-9-14-21/h7-14,16-17H,5-6,15,18H2,1-4H3,(H,28,32)
BSDGBALYLRXBCU-UHFFFAOYSA-N
CSID:2803604, http://www.chemspider.com/Chemical-Structure.2803604.html (accessed 07:37, Apr 19, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.68 (Adapted Stein & Brown method) Melting Pt (deg C): 280.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-015 (Modified Grain method) Subcooled liquid VP: 4.95E-012 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): 0.08345 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.515E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -13.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8157 Biowin2 (Non-Linear Model) : 0.8407 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9603 (months ) Biowin4 (Primary Survey Model) : 3.5400 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0687 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3043 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): 6.6E-010 Pa (4.95E-012 mm Hg) Log Koa (Koawin est ): 18.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E+003 Octanol/air (Koa) model: 1.35E+006 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 = 225.8132 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 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 : 9.155E+004 Log Koc: 4.962 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 = 3.036 (BCF = 1087) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 3.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.017E+012 hours (1.674E+011 days) Half-Life from Model Lake : 4.382E+013 hours (1.826E+012 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.000454 1.14 1000 Water 6.76 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.8 1.3e+004 0 Persistence Time: 3.31e+003 hr
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