ChemSpider 2D Image | 2,2'-({4-Methyl-3-[(E)-(4-nitrophenyl)diazenyl]phenyl}imino)diethanol | C17H20N4O4

2,2'-({4-Methyl-3-[(E)-(4-nitrophenyl)diazenyl]phenyl}imino)diethanol

  • Molecular FormulaC17H20N4O4
  • Average mass344.365 Da
  • Monoisotopic mass344.148468 Da
  • ChemSpider ID17485

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-({4-Methyl-3-[(E)-(4-nitrophenyl)diazenyl]phenyl}imino)diethanol [ACD/IUPAC Name]
2,2'-({4-Methyl-3-[(E)-(4-nitrophenyl)diazenyl]phenyl}imino)diethanol [German] [ACD/IUPAC Name]
2,2'-({4-Méthyl-3-[(E)-(4-nitrophényl)diazényl]phényl}imino)diéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2'-[[4-methyl-3-[(E)-2-(4-nitrophenyl)diazenyl]phenyl]imino]bis- [ACD/Index Name]
2-[(2-HYDROXYETHYL)({4-METHYL-3-[2-(4-NITROPHENYL)DIAZEN-1-YL]PHENYL})AMINO]ETHANOL
2-[2-hydroxyethyl-[4-methyl-3-(4-nitrophenyl)diazenylphenyl]amino]ethanol
3179-89-3 [RN]
C.I. DISPERSE RED 17
Disperse Red 17

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 309.9±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 214.64
ACD/KOC (pH 5.5): 1461.81
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 309.20
ACD/KOC (pH 7.4): 2105.83
Polar Surface Area: 114 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 268.5±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-013  (Modified Grain method)
    Subcooled liquid VP: 2.4E-011 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):  1.747
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.369E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -13.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2036
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9585  (months      )
   Biowin4 (Primary Survey Model) :   3.0921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0117
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1231
 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):  3.2E-009 Pa (2.4E-011 mm Hg)
  Log Koa (Koawin est  ): 16.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  937 
       Octanol/air (Koa) model:  1.22E+004 
   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 =  54.8301 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.341 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    :  20.17
      Log Koc:  1.305 

 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: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.527E+011  hours   (1.886E+010 days)
    Half-Life from Model Lake : 4.939E+012  hours   (2.058E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.000603        4.68         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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