ChemSpider 2D Image | Disperse blue 26 | C16H14N2O4

Disperse blue 26

  • Molecular FormulaC16H14N2O4
  • Average mass298.293 Da
  • Monoisotopic mass298.095367 Da
  • ChemSpider ID18585

More details:

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

Disperse blue 26
1,5-Dihydroxy-4,8-bis(methylamino)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,5-Dihydroxy-4,8-bis(methylamino)-9,10-anthraquinone [ACD/IUPAC Name]
1,5-Dihydroxy-4,8-bis(méthylamino)-9,10-anthraquinone [French] [ACD/IUPAC Name]
3860-63-7 [RN]
9,10-Anthracenedione, 1,5-dihydroxy-4,8-bis(methylamino)- [ACD/Index Name]
1,5-DIHYDROXY-4,8-BIS(METHYLAMINO)-9,10-DIHYDROANTHRACENE-9,10-DIONE
1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione
1,5-dihydroxy-4,8-bis(methylamino)anthraquinone
223-373-3 [EINECS]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 614.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 325.3±31.5 °C
Index of Refraction: 1.779
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 415.95
ACD/KOC (pH 5.5): 2588.01
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 126.45
ACD/KOC (pH 7.4): 786.77
Polar Surface Area: 99 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 88.9±3.0 dyne/cm
Molar Volume: 194.8±3.0 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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-012  (Modified Grain method)
    MP  (exp database):  217 deg C
    Subcooled liquid VP: 5.87E-010 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):  0.09509
       log Kow used: 4.70 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0203 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,G & PERENICH,TA (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.133 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  BAUGHMAN,G & PERENICH,TA (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -14.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3833
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2355  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8828
 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):  7.83E-008 Pa (5.87E-010 mm Hg)
  Log Koa (Koawin est  ): 19.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.3 
       Octanol/air (Koa) model:  9.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7691 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488.7
      Log Koc:  2.689 

 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 = 2.076 (BCF = 119.2)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+013  hours   (1.285E+012 days)
    Half-Life from Model Lake : 3.363E+014  hours   (1.401E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       5.18e-007       5.73         1000       
   Water     9.4             900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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