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ChemSpider 2D Image | MFCD00047718 | C17H16N4O4

MFCD00047718

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


More details:






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
MFCD00047718
More...

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

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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