Try beta.chemspider
2-(1-Nitro-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
c1ccc2c(c1)C3c4ccccc4C2(C5C3C(=O)N(C5=O)c6ccccc6C(=O)O)[N+](=O)[O-]
InChI=1S/C25H16N2O6/c28-22-20-19-13-7-1-4-10-16(13)25(27(32)33,17-11-5-2-8-14(17)19)21(20)23(29)26(22)18-12-6-3-9-15(18)24(30)31/h1-12,19-21H,(H,30,31)
XOUJQSVPKZBDHB-UHFFFAOYSA-N
CSID:2213401, http://www.chemspider.com/Chemical-Structure.2213401.html (accessed 01:41, Aug 9, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.06 (Adapted Stein & Brown method) Melting Pt (deg C): 306.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-016 (Modified Grain method) Subcooled liquid VP: 1.47E-013 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): 30.24 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.955E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -16.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5855 Biowin2 (Non-Linear Model) : 0.1225 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0268 (months ) Biowin4 (Primary Survey Model) : 2.9981 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0398 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3802 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): 1.96E-011 Pa (1.47E-013 mm Hg) Log Koa (Koawin est ): 17.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+005 Octanol/air (Koa) model: 1.03E+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 = 28.8880 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.443 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 : 1.978E+004 Log Koc: 4.296 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 = 0.500 (BCF = 3.162) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 2.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.296E+014 hours (2.207E+013 days) Half-Life from Model Lake : 5.778E+015 hours (2.407E+014 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000291 8.89 1000 Water 32.4 1.44e+003 1000 Soil 67.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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