ChemSpider 2D Image | Sudan Blue | C18H18N2O2

Sudan Blue

  • Molecular FormulaC18H18N2O2
  • Average mass294.348 Da
  • Monoisotopic mass294.136841 Da
  • ChemSpider ID73513

More details:

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

1,4-Bis(ethylamino)-9,10-anthracenedione
1,4-Bis(ethylamino)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis(ethylamino)-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis(éthylamino)-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-Bis(ethylamino)anthra-9,10-quinone
1,4-bis(ethylamino)anthraquinone
230-263-9 [EINECS]
6994-46-3 [RN]
9,10-Anthracenedione, 1,4-bis(ethylamino)- [ACD/Index Name]
Atlasol Blue 2N
More...

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

76MJF7P20V [DBID]
C.I. 61552 [DBID]
229121_SIAL [DBID]
61552 [DBID]
AIDS292271 [DBID]
AIDS-292271 [DBID]
UNII:76MJF7P20V [DBID]
UNII-76MJF7P20V [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 203.7±30.3 °C
Index of Refraction: 1.679
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 119.83
ACD/KOC (pH 5.5): 804.70
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.74
ACD/KOC (pH 7.4): 2147.19
Polar Surface Area: 58 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 231.0±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-009  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  0.03463
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.276E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -12.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1536
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2338  (months      )
   Biowin4 (Primary Survey Model) :   3.1619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0945
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1831
 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):  5.4E-005 Pa (4.05E-007 mm Hg)
  Log Koa (Koawin est  ): 18.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  3.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3096 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  608.2
      Log Koc:  2.784 

 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 = 2.493 (BCF = 310.9)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+011  hours   (1.242E+010 days)
    Half-Life from Model Lake : 3.252E+012  hours   (1.355E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       4.54e-008       5.67         1000       
   Water     5.16            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

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