ChemSpider 2D Image | 2'-(2-Cyano-4,6-dinitrophenylazo)-5'-(N,N-dipropylamino)propionanilide | C22H25N7O5

2'-(2-Cyano-4,6-dinitrophenylazo)-5'-(N,N-dipropylamino)propionanilide

  • Molecular FormulaC22H25N7O5
  • Average mass467.478 Da
  • Monoisotopic mass467.191711 Da
  • ChemSpider ID4576341

  • Double-bond stereo - Double-bond stereo

More details:

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

106359-94-8 [RN]
2'-(2-Cyano-4,6-dinitrophenylazo)-5'-(N,N-dipropylamino)propionanilide
N-[2-[2-(2-Cyano-4,6-dinitrophenyl)diazenyl]-5-(dipropylamino)phenyl]propanamide
N-{2-[(E)-(2-Cyan-4,6-dinitrophenyl)diazenyl]-5-(dipropylamino)phenyl}propanamid [German] [ACD/IUPAC Name]
N-{2-[(E)-(2-Cyano-4,6-dinitrophenyl)diazenyl]-5-(dipropylamino)phenyl}propanamide [ACD/IUPAC Name]
N-{2-[(E)-(2-Cyano-4,6-dinitrophényl)diazényl]-5-(dipropylamino)phényl}propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-[(E)-2-(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(dipropylamino)phenyl]- [ACD/Index Name]
WNR CNW ECN DNUNR BMV2 DN3&3 [WLN]
2'-(2-Ciano-4,6-dinitrofenilazo)-5'-(N,N-dipropilamino)propionanilida [Spanish]
2'-(2-Ciano-4,6-dinitrofenilazo)-5'-(N,N-dipropilamino)propionanilida [Portuguese]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 712.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.7±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 125.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7461.41
ACD/KOC (pH 5.5): 20594.52
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7461.68
ACD/KOC (pH 7.4): 20595.24
Polar Surface Area: 172 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 356.4±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-012 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):  0.001706
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.858E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -17.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0150
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1352  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6968
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8207
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 23.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  3.7E+010 
   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 = 225.2312 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 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    :  2.583E+004
      Log Koc:  4.412 

 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: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.626E+015  hours   (3.177E+014 days)
    Half-Life from Model Lake : 8.319E+016  hours   (3.466E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       3.32e-007       1.14         1000       
   Water     1.19            4.32e+003    1000       
   Soil      60.5            8.64e+003    1000       
   Sediment  38.3            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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