ChemSpider 2D Image | N-[2-[2-(2-Cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide | C19H19N7O5

N-[2-[2-(2-Cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide

  • Molecular FormulaC19H19N7O5
  • Average mass425.398 Da
  • Monoisotopic mass425.144775 Da
  • ChemSpider ID81601

  • Double-bond stereo - Double-bond stereo

More details:

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

24170-60-3 [RN]
Acetamide, N-[2-[(E)-2-(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]- [ACD/Index Name]
N-[2-[2-(2-Cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide
N-{2-[(E)-(2-Cyan-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl}acetamid [German] [ACD/IUPAC Name]
N-{2-[(E)-(2-Cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl}acetamide [ACD/IUPAC Name]
N-{2-[(E)-(2-Cyano-4,6-dinitrophényl)diazényl]-5-(diéthylamino)phényl}acétamide [French] [ACD/IUPAC Name]
[24170-60-3] [RN]
107809-77-8 [RN]
86836-00-2 [RN]
Acetamide, N-(2-((2-cyano-4,6-dinitrophenyl)azo)-5-(diethylamino)phenyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 698.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 376.5±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 111.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1391.00
ACD/KOC (pH 5.5): 6181.20
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1396.78
ACD/KOC (pH 7.4): 6206.90
Polar Surface Area: 172 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 308.3±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-014  (Modified Grain method)
    Subcooled liquid VP: 8.42E-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):  0.05697
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -17.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0050
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2281  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7199
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8987
 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):  1.12E-009 Pa (8.42E-012 mm Hg)
  Log Koa (Koawin est  ): 22.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+003 
       Octanol/air (Koa) model:  2.93E+009 
   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 = 217.8090 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 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    :  3931
      Log Koc:  3.594 

 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: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+016  hours   (7.087E+014 days)
    Half-Life from Model Lake : 1.855E+017  hours   (7.731E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       2.32e-008       1.18         1000       
   Water     3.53            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.92            3.89e+004    0          
     Persistence Time: 8.63e+003 hr

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