ChemSpider 2D Image | DISPERSE BLUE 23 | C18H18N2O4

DISPERSE BLUE 23

  • Molecular FormulaC18H18N2O4
  • Average mass326.346 Da
  • Monoisotopic mass326.126648 Da
  • ChemSpider ID19353

More details:

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

1,4-bis(2-hydroxyethylamino)anthracene-9,10-dione
1,4-Bis[(2-hydroxyethyl)amino]-9,10-anthracenedione
1,4-Bis[(2-hydroxyethyl)amino]-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis[(2-hydroxyethyl)amino]-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis[(2-hydroxyéthyl)amino]-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-bis[(2-hydroxyethyl)amino]anthraquinone
224-743-7 [EINECS]
4471-41-4 [RN]
9,10-Anthracenedione, 1,4-bis[(2-hydroxyethyl)amino]- [ACD/Index Name]
DISPERSE BLUE 23
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O4U31606RT [DBID]
BIM-0026681.P001 [DBID]
BRN 2177770 [DBID]
C.I. 61545 [DBID]
CBMicro_026804 [DBID]
NSC 128428 [DBID]
NSC128428 [DBID]
UNII:O4U31606RT [DBID]
ZINC03876868 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 350.4±31.5 °C
Index of Refraction: 1.730
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 26.66
ACD/KOC (pH 5.5): 353.20
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.87
ACD/KOC (pH 7.4): 395.70
Polar Surface Area: 99 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 83.0±3.0 dyne/cm
Molar Volume: 226.0±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    MP  (exp database):  248 deg C
    Subcooled liquid VP: 3.1E-012 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):  3.207
       log Kow used: 2.71 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.554 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.66 mg/L
    Wat Sol (Exper. database match) =  0.55
       Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -18.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4558
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2306
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7064
 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):  4.13E-010 Pa (3.1E-012 mm Hg)
  Log Koa (Koawin est  ): 21.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E+003 
       Octanol/air (Koa) model:  6.82E+008 
   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 =  57.2924 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.240 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    :  10
      Log Koc:  1.000 

 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 = -0.100 (BCF = 0.7939)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.345E+017  hours   (9.772E+015 days)
    Half-Life from Model Lake : 2.558E+018  hours   (1.066E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       2.51e-008       4.48         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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