1-{[3-(4-Methoxyphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]methyl}-1H-indole-2,3-dione
COc1ccc(cc1)C2=NN(C(C2)c3cccc(c3)[N+](=O)[O-])CN4c5ccccc5C(=O)C4=O
InChI=1S/C25H20N4O5/c1-34-19-11-9-16(10-12-19)21-14-23(17-5-4-6-18(13-17)29(32)33)28(26-21)15-27-22-8-3-2-7-20(22)24(30)25(27)31/h2-13,23H,14-15H2,1H3
DVLWJYITFUOTEC-UHFFFAOYSA-N
CSID:2558326, http://www.chemspider.com/Chemical-Structure.2558326.html (accessed 10:04, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.59 (Adapted Stein & Brown method) Melting Pt (deg C): 282.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-015 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 0.4292 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.745E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -14.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5673 Biowin2 (Non-Linear Model) : 0.2608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9085 (months ) Biowin4 (Primary Survey Model) : 3.3633 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3531 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0535 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): 4.6E-010 Pa (3.45E-012 mm Hg) Log Koa (Koawin est ): 18.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52E+003 Octanol/air (Koa) model: 3.4E+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 = 89.0707 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.441 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 : 3.542E+004 Log Koc: 4.549 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 = 2.104 (BCF = 127) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 7.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.625E+013 hours (6.769E+011 days) Half-Life from Model Lake : 1.772E+014 hours (7.384E+012 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.000193 2.88 1000 Water 8.98 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.85e+003 hr
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