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- Double-bond stereo
(4E)-4-[(2-Methoxy-5-nitrophenyl)hydrazono]-N-(3-nitrophenyl)-3-oxo-3,4-dihydro-2-naphthalenecarboxamide
COc1ccc(cc1N/N=C/2\c3ccccc3C=C(C2=O)C(=O)Nc4cccc(c4)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,26H,1H3,(H,25,31)/b27-22+
RUFMGIMUBZLQQF-HPNDGRJYSA-N
CSID:5006103, http://www.chemspider.com/Chemical-Structure.5006103.html (accessed 01:48, May 3, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.19 (Adapted Stein & Brown method) Melting Pt (deg C): 315.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-017 (Modified Grain method) Subcooled liquid VP: 4.79E-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): 0.01737 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0062723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.600E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -20.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2543 Biowin2 (Non-Linear Model) : 0.0116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6480 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1881 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5766 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5766 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): 6.39E-012 Pa (4.79E-014 mm Hg) Log Koa (Koawin est ): 25.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E+005 Octanol/air (Koa) model: 2.3E+013 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 = 40.3722 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.179 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.169E+005 Log Koc: 5.068 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 = 3.182 (BCF = 1521) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 2.87E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.504E+019 hours (1.877E+018 days) Half-Life from Model Lake : 4.913E+020 hours (2.047E+019 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 1.9e-009 4.28 1000 Water 2.83 4.32e+003 1000 Soil 82.1 8.64e+003 1000 Sediment 15 3.89e+004 0 Persistence Time: 9.57e+003 hr
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