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2-[3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazol-4-yl]-1H-isoindole-1,3(2H)-dione
Cc1c(c(n(n1)c2ccc(cc2)[N+](=O)[O-])C)N3C(=O)c4ccccc4C3=O
InChI=1S/C19H14N4O4/c1-11-17(21-18(24)15-5-3-4-6-16(15)19(21)25)12(2)22(20-11)13-7-9-14(10-8-13)23(26)27/h3-10H,1-2H3
ILJQWKQFMREFGM-UHFFFAOYSA-N
CSID:1026259, http://www.chemspider.com/Chemical-Structure.1026259.html (accessed 16:14, May 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.61 (Adapted Stein & Brown method) Melting Pt (deg C): 264.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-014 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 18.17 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.438E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -13.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3793 Biowin2 (Non-Linear Model) : 0.0296 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0791 (months ) Biowin4 (Primary Survey Model) : 3.0795 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4048 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8850 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): 5.19E-009 Pa (3.89E-011 mm Hg) Log Koa (Koawin est ): 16.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 578 Octanol/air (Koa) model: 2.51E+003 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 = 37.4446 E-12 cm3/molecule-sec Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.428 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 : 509.5 Log Koc: 2.707 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 = 1.164 (BCF = 14.6) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 6.3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.769E+012 hours (7.371E+010 days) Half-Life from Model Lake : 1.93E+013 hours (8.041E+011 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.000156 6.85 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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