- Double-bond stereo
2-[(E)-(4-Methyl-2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
Cc1ccc(c(c1)[N+](=O)[O-])/N=N/C(C(=O)C)C(=O)Nc2ccccc2
InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23)/b20-19+
MFYSUUPKMDJYPF-FMQUCBEESA-N
CSID:192174, http://www.chemspider.com/Chemical-Structure.192174.html (accessed 12:39, Mar 28, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.26 (Adapted Stein & Brown method) Melting Pt (deg C): 224.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-011 (Modified Grain method) Subcooled liquid VP: 5.91E-009 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): 1.134 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.682E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -13.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4384 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8476 (months ) Biowin4 (Primary Survey Model) : 3.3151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2325 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5002 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): 7.88E-007 Pa (5.91E-009 mm Hg) Log Koa (Koawin est ): 17.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81 Octanol/air (Koa) model: 1.82E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9220 E-12 cm3/molecule-sec Half-Life = 0.768 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.219 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 278.5 Log Koc: 2.445 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 = 1.000 (BCF = 10) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 2.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.763E+012 hours (1.568E+011 days) Half-Life from Model Lake : 4.106E+013 hours (1.711E+012 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 3.01e-007 18.4 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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