2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-isoindole-1,3(2H)-dione
Cc1c(c(=O)n(n1C)c2ccccc2)N3C(=O)c4ccccc4C3=O
InChI=1S/C19H15N3O3/c1-12-16(19(25)22(20(12)2)13-8-4-3-5-9-13)21-17(23)14-10-6-7-11-15(14)18(21)24/h3-11H,1-2H3
IPPCCZCGDDPWDT-UHFFFAOYSA-N
CSID:566531, http://www.chemspider.com/Chemical-Structure.566531.html (accessed 14:51, Mar 28, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.52 (Adapted Stein & Brown method) Melting Pt (deg C): 256.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-013 (Modified Grain method) Subcooled liquid VP: 1.02E-010 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): 131.9 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.008E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -12.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7169 Biowin2 (Non-Linear Model) : 0.5186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4845 (weeks-months) Biowin4 (Primary Survey Model) : 3.3717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2048 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0363 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): 1.36E-008 Pa (1.02E-010 mm Hg) Log Koa (Koawin est ): 14.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 221 Octanol/air (Koa) model: 83.4 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 = 43.4265 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.956 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 : 450.5 Log Koc: 2.654 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 = 0.898 (BCF = 7.901) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 8.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.264E+011 hours (5.265E+009 days) Half-Life from Model Lake : 1.378E+012 hours (5.743E+010 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 0.00119 4.75 1000 Water 21.8 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.0917 8.1e+003 0 Persistence Time: 1.45e+003 hr
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