ChemSpider 2D Image | Disperse orange 73 | C24H21N5O4

Disperse orange 73

  • Molecular FormulaC24H21N5O4
  • Average mass443.455 Da
  • Monoisotopic mass443.159363 Da
  • ChemSpider ID142610

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2-Cyanethyl){4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino]ethyl-benzoat [German] [ACD/IUPAC Name]
2-[(2-Cyanoethyl){4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino]ethyl benzoate [ACD/IUPAC Name]
3-(N-(2-(Benzoyloxy)ethyl)-p-(p-nitrophenylazo)anilino)propionitrile
3-[[2-(Benzoyloxy)ethyl][4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]propanenitrile
4-(4-Nitrophenylazo)-N-(β-benzoyloxyethyl)-N-(β-cyanoethyl)aniline
4-(N-(β-Cyanoethyl)-N-(β-benzoyloxyethyl)amino)-4'-nitroazobenzene
4-nitro-4'-((2-cyanoethyl)(2-benzoyloxyethyl)amino)azobenzene
Benzoate de 2-[(2-cyanoéthyl){4-[(E)-(4-nitrophényl)diazényl]phényl}amino]éthyle [French] [ACD/IUPAC Name]
Disperse orange 73
Propanenitrile, 3-((2-(benzoyloxy)ethyl)(4-((4-nitrophenyl)azo)phenyl)amino)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 672.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.3±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 125.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8366.32
ACD/KOC (pH 5.5): 22353.02
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8366.63
ACD/KOC (pH 7.4): 22353.85
Polar Surface Area: 124 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 359.2±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-010 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):  0.004606
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -13.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3936
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5743  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2056
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1994
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 19.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  9.04E+006 
   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 =  72.5570 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.807E+004
      Log Koc:  4.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.877E+012  hours   (1.616E+011 days)
    Half-Life from Model Lake :  4.23E+013  hours   (1.762E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       5.43e-006       3.54         1000       
   Water     1.65            4.32e+003    1000       
   Soil      66.7            8.64e+003    1000       
   Sediment  31.7            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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