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9-Oxo-N-[2-(1H-pyrazol-1-yl)phenyl]-9H-fluorene-1-carboxamide
C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)C(=O)NC4=CC=CC=C4N5C=CC=N5
InChI=1S/C23H15N3O2/c27-22-17-8-2-1-7-15(17)16-9-5-10-18(21(16)22)23(28)25-19-11-3-4-12-20(19)26-14-6-13-24-26/h1-14H,(H,25,28)
MLLZGVYZXPBSDG-UHFFFAOYSA-N
CSID:9871001, http://www.chemspider.com/Chemical-Structure.9871001.html (accessed 04:33, Apr 26, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.59 (Adapted Stein & Brown method) Melting Pt (deg C): 264.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-014 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 0.3796 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.096E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -16.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7906 Biowin2 (Non-Linear Model) : 0.5146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3150 (weeks-months) Biowin4 (Primary Survey Model) : 3.5038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0155 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4597 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): 4.89E-009 Pa (3.67E-011 mm Hg) Log Koa (Koawin est ): 20.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 613 Octanol/air (Koa) model: 5.2E+007 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 = 49.2598 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.606 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 : 5470 Log Koc: 3.738 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 = 1.173 (BCF = 14.9) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 3.82E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.93E+015 hours (1.221E+014 days) Half-Life from Model Lake : 3.196E+016 hours (1.332E+015 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 1.25e-007 5.21 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.879 8.1e+003 0 Persistence Time: 1.84e+003 hr
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