ChemSpider 2D Image | 2-[(E)-(4-Methoxy-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide | C18H18N4O5

2-[(E)-(4-Methoxy-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide

  • Molecular FormulaC18H18N4O5
  • Average mass370.359 Da
  • Monoisotopic mass370.127716 Da
  • ChemSpider ID85806
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(E)-(4-Methoxy-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamid [German] [ACD/IUPAC Name]
2-[(E)-(4-Methoxy-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide [ACD/IUPAC Name]
2-[(E)-(4-Méthoxy-2-nitrophényl)diazényl]-N-(2-méthylphényl)-3-oxobutanamide [French] [ACD/IUPAC Name]
Butanamide, 2-[(E)-2-(4-methoxy-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-3-oxo- [ACD/Index Name]
(E)-2-((4-methoxy-2-nitrophenyl)diazenyl)-3-oxo-N-(o-tolyl)butanamide
2-((4-Methoxy-2-nitrophenyl)azo)-3-oxo-N-(o-tolyl)butyramide
2-((4-Methoxy-2-nitrophenyl)azo)-N-(2-methylphenyl)-3-oxobutanami- de
2-[(4-methoxy-2-nitrophenyl)azo]-3-oxo-N-(o-tolyl)butyramide
2-[(4-Methoxy-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide [ACD/IUPAC Name]
2-[(E)-2-(4-METHOXY-2-NITROPHENYL)DIAZEN-1-YL]-N-(2-METHYLPHENYL)-3-OXOBUTANAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-30767 [DBID]
C.I. 11725 [DBID]
CI 11725 [DBID]
NSC 17265 [DBID]
NSC17265 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.1±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 97.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 130.15
ACD/KOC (pH 5.5): 921.19
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 3.95
ACD/KOC (pH 7.4): 27.93
Polar Surface Area: 126 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 283.2±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1.926
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.735 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -15.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4279
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7011  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1344
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5245
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 18.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  1.02E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1243 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.4
      Log Koc:  2.306 

 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: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.628E+013  hours   (2.762E+012 days)
    Half-Life from Model Lake : 7.231E+014  hours   (3.013E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       2.93e-008       14.2         1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.477           3.89e+004    0          
     Persistence Time: 7.52e+003 hr




                    

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