ChemSpider 2D Image | Sudan II | C18H16N2O

Sudan II

  • Molecular FormulaC18H16N2O
  • Average mass276.332 Da
  • Monoisotopic mass276.126251 Da
  • ChemSpider ID13621577
  • Double-bond stereo - Double-bond stereo


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

Sudan II [Wiki]
1-((2,4-Dimethylphenyl)azo)-2-naphthalenol
1-(2,4-Dimethylphenylazo)-2-naphthol
1-[(2,4-Dimethylphenyl)azo]-2-naphthalenol
1-[(E)-(2,4-Dimethylphenyl)diazenyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-(2,4-Dimethylphenyl)diazenyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-(2,4-Diméthylphényl)diazényl]-2-naphtol [French] [ACD/IUPAC Name]
1-Xylylazo-2-naphthol
201-634-2 [EINECS]
2-Naphthalenol, 1-((2,4-dimethylphenyl)azo)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 12140 [DBID]
199656_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 315.5±16.6 °C
Index of Refraction: 1.616
Molar Refractivity: 84.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7107.84
ACD/KOC (pH 5.5): 19891.39
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7107.84
ACD/KOC (pH 7.4): 19891.36
Polar Surface Area: 45 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 241.8±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    MP  (exp database):  166 deg C
    Subcooled liquid VP: 2.87E-007 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):  0.05445
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-010  atm-m3/mole
   Group Method:   1.51E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.745E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -8.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5993
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1948  (months      )
   Biowin4 (Primary Survey Model) :   3.2989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0653
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6856
 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):  3.83E-005 Pa (2.87E-007 mm Hg)
  Log Koa (Koawin est  ): 14.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0784 
       Octanol/air (Koa) model:  131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.739 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0554 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.807E+004
      Log Koc:  4.992 

 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: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.446E+006  hours   (2.686E+005 days)
    Half-Life from Model Lake : 7.032E+007  hours   (2.93E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.00172         11.1         1000       
   Water     1.51            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  54.2            1.3e+004     0          
     Persistence Time: 5.88e+003 hr




                    

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