ChemSpider 2D Image | 2-[2-[4-[(2-Cyanoethyl)ethylamino]phenyl]diazenyl]-5-nitrobenzonitrile | C18H16N6O2

2-[2-[4-[(2-Cyanoethyl)ethylamino]phenyl]diazenyl]-5-nitrobenzonitrile

  • Molecular FormulaC18H16N6O2
  • Average mass348.359 Da
  • Monoisotopic mass348.133484 Da
  • ChemSpider ID77227
  • Double-bond stereo - Double-bond stereo


More details:






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

12270-46-1 [RN]
16889-10-4 [RN]
2-(2-{4-[(2-cyanoethyl)(ethyl)amino]phenyl}diazen-1-yl)-5-nitrobenzonitrile
2-[(E)-{4-[(2-Cyanethyl)(ethyl)amino]phenyl}diazenyl]-5-nitrobenzonitril [German] [ACD/IUPAC Name]
2-[(E)-{4-[(2-Cyanoethyl)(ethyl)amino]phenyl}diazenyl]-5-nitrobenzonitrile [ACD/IUPAC Name]
2-[(E)-{4-[(2-Cyanoéthyl)(éthyl)amino]phényl}diazényl]-5-nitrobenzonitrile [French] [ACD/IUPAC Name]
2-[2-[4-[(2-Cyanoethyl)ethylamino]phenyl]diazenyl]-5-nitrobenzonitrile
Benzonitrile, 2-[(E)-2-[4-[(2-cyanoethyl)ethylamino]phenyl]diazenyl]-5-nitro- [ACD/Index Name]
(E)-2-((4-((2-Cyanoethyl)(ethyl)amino)phenyl)diazenyl)-5-nitrobenzonitrile
[16889-10-4] [RN]
More...

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

BRN 1845081 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.3±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 99.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1027.50
ACD/KOC (pH 5.5): 4981.74
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1027.93
ACD/KOC (pH 7.4): 4983.83
Polar Surface Area: 121 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 283.5±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-019  (Modified Grain method)
    Subcooled liquid VP: 4.75E-016 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):  71.51
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.938E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -22.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7481
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1177
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3461
 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):  6.33E-014 Pa (4.75E-016 mm Hg)
  Log Koa (Koawin est  ): 23.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E+007 
       Octanol/air (Koa) model:  9.62E+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 =  68.2122 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.882 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    :  3.457E+004
      Log Koc:  4.539 

 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: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.08E+020  hours   (2.533E+019 days)
    Half-Life from Model Lake : 6.632E+021  hours   (2.764E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.01e-008       3.76         1000       
   Water     38.3            4.32e+003    1000       
   Soil      61.6            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 2.02e+003 hr




                    

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