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1-Butyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione
CCCCN1C2=C(C(=O)CC(C2)(C)C)C(C1=O)(c3c([nH]n(c3=O)c4ccccc4)C)C(F)(F)F
InChI=1S/C25H28F3N3O3/c1-5-6-12-30-17-13-23(3,4)14-18(32)20(17)24(22(30)34,25(26,27)28)19-15(2)29-31(21(19)33)16-10-8-7-9-11-16/h7-11,29H,5-6,12-14H2,1-4H3
GJDNYQMUKZLXAG-UHFFFAOYSA-N
CSID:3105094, http://www.chemspider.com/Chemical-Structure.3105094.html (accessed 17:36, May 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.33 (Adapted Stein & Brown method) Melting Pt (deg C): 262.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-013 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 2.232 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.560E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -12.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0864 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4548 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0376 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4133 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8492 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): 6.72E-009 Pa (5.04E-011 mm Hg) Log Koa (Koawin est ): 15.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 446 Octanol/air (Koa) model: 942 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 = 104.8368 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.224 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 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 : 1.093E+005 Log Koc: 5.039 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 = 1.701 (BCF = 50.21) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 8.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.518E+011 hours (6.325E+009 days) Half-Life from Model Lake : 1.656E+012 hours (6.9E+010 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.000524 2.04 1000 Water 6.21 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.239 3.89e+004 0 Persistence Time: 6.71e+003 hr
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