ChemSpider 2D Image | MFCD00007312 | C16H18N4O3

MFCD00007312

  • Molecular FormulaC16H18N4O3
  • Average mass314.339 Da
  • Monoisotopic mass314.137878 Da
  • ChemSpider ID16894

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(Ethyl(4-((4-nitrophenyl)azo)phenyl)amino)ethanol
2-(Ethyl{4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino)ethanol [ACD/IUPAC Name]
2-(Ethyl{4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino)ethanol [German] [ACD/IUPAC Name]
2-(Éthyl{4-[(E)-(4-nitrophényl)diazényl]phényl}amino)éthanol [French] [ACD/IUPAC Name]
2-[ethyl({4-[(1E)-2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethan-1-ol
2-[N-ethyl-4-(4-nitrophenyl)azoanilino]ethanol
2-[N-Ethyl-4-(4-nitrophenylazo)phenylamino]ethanol
2872-52-8 [RN]
4-Nitro-4'-(ethyl(2-hydroxyethyl)amino)azobenzene
4-Nitro-4'-[ethyl(2-hydroxyethyl)amino]azobenzene
More...

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

CHEBI:63557 [DBID]
KL0320000 [DBID]
11074_FLUKA [DBID]
11110 [DBID]
344206_ALDRICH [DBID]
C.I. 11110 [DBID]
NCIOpen2_007504 [DBID]
NSC 57019 [DBID]
NSC57019 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 522.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.8±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 87.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 767.52
ACD/KOC (pH 5.5): 4041.76
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 768.60
ACD/KOC (pH 7.4): 4047.46
Polar Surface Area: 94 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 255.1±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) =  4.20
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  Baughman,GL & Weber,EJ (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    MP  (exp database):  161 deg C
    VP  (exp database):  4.00E-14 mm Hg at 25 deg C
    Subcooled liquid VP: 8.85E-013 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7957
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.16 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.671 mg/L
    Wat Sol (Exper. database match) =  0.16
       Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-014  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.36E-14  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.589E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -11.466  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  15.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0045
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9397  (months      )
   Biowin4 (Primary Survey Model) :   3.0745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1658
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0851
 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):  1.18E-010 Pa (8.85E-013 mm Hg)
  Log Koa (Koawin est  ): 15.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+004 
       Octanol/air (Koa) model:  1.43E+003 
   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 =  81.8423 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.568 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    :  218.6
      Log Koc:  2.340 

 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 = 0.350 (BCF = 2.239)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  8.36E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.242E+010  hours   (5.174E+008 days)
    Half-Life from Model Lake : 1.355E+011  hours   (5.644E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       6.13e-005       3.14         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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