N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide
Cc1ccc2c(c(oc2c1C)C(=O)Nc3c(n(n(c3=O)c4ccccc4)C)C)C
InChI=1S/C23H23N3O3/c1-13-11-12-18-15(3)21(29-20(18)14(13)2)22(27)24-19-16(4)25(5)26(23(19)28)17-9-7-6-8-10-17/h6-12H,1-5H3,(H,24,27)
UFBLPTWYQWBVLQ-UHFFFAOYSA-N
CSID:854777, http://www.chemspider.com/Chemical-Structure.854777.html (accessed 20:47, Apr 18, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.15 (Adapted Stein & Brown method) Melting Pt (deg C): 265.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-014 (Modified Grain method) Subcooled liquid VP: 3.15E-011 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): 2.416 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 582.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.519E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -10.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0644 Biowin2 (Non-Linear Model) : 0.9759 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0818 (months ) Biowin4 (Primary Survey Model) : 3.2906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1371 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4561 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): 4.2E-009 Pa (3.15E-011 mm Hg) Log Koa (Koawin est ): 14.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 714 Octanol/air (Koa) model: 81.1 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 = 165.9520 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.773 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 6.371E+004 Log Koc: 4.804 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 = 2.157 (BCF = 143.4) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 3.8E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.041E+009 hours (1.267E+008 days) Half-Life from Model Lake : 3.317E+010 hours (1.382E+009 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.0271 1.45 1000 Water 12.2 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 1.78 1.3e+004 0 Persistence Time: 1.92e+003 hr
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