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17-({[5-(3-Nitrophenyl)-2-furyl]methylene}amino)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
c1ccc2c(c1)C3c4ccccc4C2C5C3C(=O)N(C5=O)N=Cc6ccc(o6)c7cccc(c7)[N+](=O)[O-]
InChI=1S/C29H19N3O5/c33-28-26-24-19-8-1-2-9-20(19)25(22-11-4-3-10-21(22)24)27(26)29(34)31(28)30-15-18-12-13-23(37-18)16-6-5-7-17(14-16)32(35)36/h1-15,24-27H
BUYVLISKTUABQN-UHFFFAOYSA-N
CSID:2202997, http://www.chemspider.com/Chemical-Structure.2202997.html (accessed 16:26, Jul 7, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.22 (Adapted Stein & Brown method) Melting Pt (deg C): 321.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-017 (Modified Grain method) Subcooled liquid VP: 2.27E-014 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): 0.04828 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4913e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.387E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -12.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3188 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7982 (months ) Biowin4 (Primary Survey Model) : 2.8961 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8210 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7647 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): 3.03E-012 Pa (2.27E-014 mm Hg) Log Koa (Koawin est ): 17.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91E+005 Octanol/air (Koa) model: 7.62E+004 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 = 114.8167 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.118 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8.981E+007 Log Koc: 7.953 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 = 2.770 (BCF = 588.7) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.08E+011 hours (2.117E+010 days) Half-Life from Model Lake : 5.542E+012 hours (2.309E+011 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.0475 2.24 1000 Water 11.1 1.44e+003 1000 Soil 77.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 1.95e+003 hr
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