Try beta.chemspider
N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)-4-nitrobenzamide
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NC(=O)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C21H12N2O5/c24-19-14-4-1-2-5-15(14)20(25)18-16(19)6-3-7-17(18)22-21(26)12-8-10-13(11-9-12)23(27)28/h1-11H,(H,22,26)
WGHNATLBRRKWMQ-UHFFFAOYSA-N
CSID:2916554, http://www.chemspider.com/Chemical-Structure.2916554.html (accessed 09:19, Jun 5, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.26 (Adapted Stein & Brown method) Melting Pt (deg C): 264.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-014 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 0.009267 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.684E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -15.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4891 Biowin2 (Non-Linear Model) : 0.0473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1076 (months ) Biowin4 (Primary Survey Model) : 3.3632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1307 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7794 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): 5E-009 Pa (3.75E-011 mm Hg) Log Koa (Koawin est ): 20.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 600 Octanol/air (Koa) model: 1.72E+008 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 = 5.6754 E-12 cm3/molecule-sec Half-Life = 1.885 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.615 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 : 479.8 Log Koc: 2.681 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 = 2.237 (BCF = 172.7) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 2.84E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.978E+014 hours (1.658E+013 days) Half-Life from Model Lake : 4.34E+015 hours (1.808E+014 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 4.94e-007 45.2 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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