ChemSpider 2D Image | Light Yellow | C17H16N4O4

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  • Molecular FormulaC17H16N4O4
  • Average mass340.333 Da
  • Monoisotopic mass340.117157 Da
  • ChemSpider ID192174
  • Double-bond stereo - Double-bond stereo


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(4-Methyl-2-nitrophenyl)azo]-3-oxo-N-phenylbutanamide
2-[(4-Methyl-2-nitrophenyl)azo]-3-oxo-N-phenylbutyramide
2-[(E)-(4-Methyl-2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamid [German] [ACD/IUPAC Name]
2-[(E)-(4-Methyl-2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide [ACD/IUPAC Name]
2-[(E)-(4-Méthyl-2-nitrophényl)diazényl]-3-oxo-N-phénylbutanamide [French] [ACD/IUPAC Name]
219-730-8 [EINECS]
Butanamide, 2-((4-methyl-2-nitrophenyl)azo)-3-oxo-N-phenyl-
Butanamide, 2-[(E)-2-(4-methyl-2-nitrophenyl)diazenyl]-3-oxo-N-phenyl- [ACD/Index Name]
Hansa Yellow G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RMB4YA40UY [DBID]
UNII:RMB4YA40UY [DBID]
11680 [DBID]
C.I. 11680 [DBID]
NSC6131 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.3±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 92.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 184.91
    ACD/KOC (pH 5.5): 1304.31
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 7.76
    ACD/KOC (pH 7.4): 54.70
    Polar Surface Area: 117 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 261.5±7.0 cm3

    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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