Try beta.chemspider
2,4,7-Trinitro-9H-fluoren-9-one
c1cc-2c(cc1[N+](=O)[O-])C(=O)c3c2c(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H
VHQGURIJMFPBKS-UHFFFAOYSA-N
CSID:8207, http://www.chemspider.com/Chemical-Structure.8207.html (accessed 09:03, May 4, 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) = 3.00 Log Kow (Exper. database match) = 2.42 Exper. Ref: Debnath,AK & Hansch,C (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.31 (Adapted Stein & Brown method) Melting Pt (deg C): 212.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.75E-010 (Modified Grain method) MP (exp database): 176 deg C Subcooled liquid VP: 2.86E-008 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): 2.712 log Kow used: 2.42 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.185E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (exp database) Log Kaw used: -11.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3108 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9714 (months ) Biowin4 (Primary Survey Model) : 3.0456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6295 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6752 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): 3.81E-006 Pa (2.86E-008 mm Hg) Log Koa (Koawin est ): 14.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.787 Octanol/air (Koa) model: 37.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2065 E-12 cm3/molecule-sec Half-Life = 51.807 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7225 Log Koc: 3.859 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 = 0.323 (BCF = 2.106) log Kow used: 2.42 (expkow database) Volatilization from Water: Henry LC: 4.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.499E+010 hours (1.041E+009 days) Half-Life from Model Lake : 2.726E+011 hours (1.136E+010 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 4.28e-006 1.24e+003 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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