ChemSpider 2D Image | Hematoxylin | C16H14O6

Hematoxylin

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID390940
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(6aS,11bR)-7,11b-Dihydroindeno[2,1-c]chromen-3,4,6a,9,10(6H)-pentol [German] [ACD/IUPAC Name]
(6aS,11bR)-7,11b-Dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol [ACD/IUPAC Name]
(6aS,11bR)-7,11b-Dihydroindéno[2,1-c]chromène-3,4,6a,9,10(6H)-pentol [French] [ACD/IUPAC Name]
208-237-3 [EINECS]
Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-, (6aS,11bR)- [ACD/Index Name]
Hematoxylin
(+)-haematoxylin
(+)-hematoxylin
(6aS,11bR)-6,6a,7,11b-tetrahydroindeno[2,1-c]chromene-3,4,6a,9,10-pentaol
(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YKM8PY2Z55 [DBID]
03971_FLUKA [DBID]
03973_FLUKA [DBID]
32897_RIEDEL [DBID]
33230_RIEDEL [DBID]
51260_FLUKA [DBID]
C09931 [DBID]
GHS1128_SIGMA [DBID]
GHS116_SIGMA [DBID]
GHS132_SIGMA [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 097333
    • Bio Activity:

      Dye used to stain cell nuclei Tocris Bioscience 5222
      Dye used to stain cell nuclei. Tocris Bioscience 5222
      Fluorescent Dyes, Labels and Stains Tocris Bioscience 5222
      Labels and Stains Tocris Bioscience 5222
      Reagents Tocris Bioscience 5222

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

Density: 1.7±0.1 g/cm3
Boiling Point: 579.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.5±30.1 °C
Index of Refraction: 1.810
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.76
ACD/KOC (pH 5.5): 72.00
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 69.97
Polar Surface Area: 110 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 108.1±3.0 dyne/cm
Molar Volume: 176.8±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    MP  (exp database):  140 deg C
    Subcooled liquid VP: 1.6E-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):  3.594e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1268.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -23.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1242
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3197
   Biowin6 (MITI Non-Linear Model):   0.1583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2979
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 24.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  8.87E+011 
   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 = 229.3397 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9846
      Log Koc:  3.993 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.934E+022  hours   (1.222E+021 days)
    Half-Life from Model Lake :   3.2E+023  hours   (1.333E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.15e-016       1.12         1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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