ChemSpider 2D Image | n-butyl-n-(2-acetoxyethyl)-4-((4-nitro-2,6-dicyanophenyl)azo)-3-methylbenzeneamine | C23H24N6O4

n-butyl-n-(2-acetoxyethyl)-4-((4-nitro-2,6-dicyanophenyl)azo)-3-methylbenzeneamine

  • Molecular FormulaC23H24N6O4
  • Average mass448.474 Da
  • Monoisotopic mass448.185913 Da
  • ChemSpider ID145595
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzenedicarbonitrile, 2-((4-((2-(acetyloxy)ethyl)butylamino)-2-methylphenyl)azo)-5-nitro-
1,3-Benzenedicarbonitrile, 2-[(E)-2-[4-[[2-(acetyloxy)ethyl]butylamino]-2-methylphenyl]diazenyl]-5-nitro- [ACD/Index Name]
2-(Butyl{4-[(E)-(2,6-dicyan-4-nitrophenyl)diazenyl]-3-methylphenyl}amino)ethyl-acetat [German] [ACD/IUPAC Name]
2-(Butyl{4-[(E)-(2,6-dicyano-4-nitrophenyl)diazenyl]-3-methylphenyl}amino)ethyl acetate [ACD/IUPAC Name]
Acétate de 2-(butyl{4-[(E)-(2,6-dicyano-4-nitrophényl)diazényl]-3-méthylphényl}amino)éthyle [French] [ACD/IUPAC Name]
n-butyl-n-(2-acetoxyethyl)-4-((4-nitro-2,6-dicyanophenyl)azo)-3-methylbenzeneamine
[9004-57-3]
1,3-Benzenedicarbonitrile, 2-[[4-[[2-(acetyloxy)ethyl]butylamino]-2-methylphenyl]azo]-5-nitro-
163751-72-2 [RN]
2-[BUTYL({4-[2-(2,6-DICYANO-4-NITROPHENYL)DIAZEN-1-YL]-3-METHYLPHENYL})AMINO]ETHYL ACETATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 654.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.5±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 124.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8176.62
ACD/KOC (pH 5.5): 21988.47
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8177.64
ACD/KOC (pH 7.4): 21991.25
Polar Surface Area: 148 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 365.8±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) =  5.83
    Log Kow (Exper. database match) =  5.50
       Exper. Ref:  Baughman,GL & Weber,EJ (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-012  (Modified Grain method)
    MP  (exp database):  151 deg C
    Subcooled liquid VP: 1.21E-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):  0.006149
       log Kow used: 5.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.000593 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)
     Water Sol (Exper. database match) =  0.00059 mg/L ( deg C)
        Exper. Ref:  YEN,C ET AL. (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034368 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  YEN,C ET AL. (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.037E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (exp database)
  Log Kaw used:  -13.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7332
   Biowin2 (Non-Linear Model)     :   0.3723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1229
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4768
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 19.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  2.7E+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 = 177.7289 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 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    :  2.031E+004
      Log Koc:  4.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.601E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.094  days   
  Kb Half-Life at pH 7:       1.371  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 5.50 (expkow database)

 Volatilization from Water:
    Henry LC:  7.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.764E+012  hours   (7.349E+010 days)
    Half-Life from Model Lake : 1.924E+013  hours   (8.017E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       6.5e-007        1.44         1000       
   Water     1.97            4.32e+003    1000       
   Soil      70.9            8.64e+003    1000       
   Sediment  27.1            3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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