ChemSpider 2D Image | Gallein | C20H12O7

Gallein

  • Molecular FormulaC20H12O7
  • Average mass364.305 Da
  • Monoisotopic mass364.058289 Da
  • ChemSpider ID66334

More details:

Featured data source
The Merck Index Online

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

2103-64-2 [RN]
218-272-6 [EINECS]
3',4',5',6'-Tetrahydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3',4',5',6'-Tetrahydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3',4',5',6'-Tétrahydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
3',4',5',6'-Tetrahydroxyfluoran
3',4',5',6'-Tetrahydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
3',4',5',6'-Tetrahydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
3',4',5',6'-Tetrahydroxyspiro[phthalan-1,9'-xanthen]-3-one
8L0084U2QR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 45445 [DBID]
AI3-63042 [DBID]
AIDS081066 [DBID]
AIDS-081066 [DBID]
CCRIS 4693 [DBID]
NSC 56445 [DBID]
NSC 622478 [DBID]
NSC 8668 [DBID]
NSC158916 (QUINOID, FREE ACID FORM) [DBID]
NSC56445 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A xanthene dye that is fluoran carrying four hydroxy substituents at positions 3', 4', 5' and 6'. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88294, CHEBI:88294

    • Bio Activity:

      Cell Biology Tocris Bioscience 3090
      G Protein (Heterotrimeric) Tocris Bioscience 3090
      Inhibitor of ?? signaling Tocris Bioscience 3090
      Inhibitor of betagamma signaling Tocris Bioscience 3090
      Inhibitor of G protein ?? subunit-dependent signaling. Blocks PI 3-kinase and Rac1 activation in HL60 cells and chemotaxis in HL60 differentiated cells. Tocris Bioscience 3090
      Inhibitor of G protein betagamma subunit-dependent signaling. Blocks PI 3-kinase and Rac1 activation in HL60 cells and chemotaxis in HL60 differentiated cells. Tocris Bioscience 3090
      Signal Transduction Tocris Bioscience 3090
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point: 687.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 255.2±25.0 °C
Index of Refraction: 1.866
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.72
ACD/KOC (pH 5.5): 283.15
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.60
ACD/KOC (pH 7.4): 235.96
Polar Surface Area: 116 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 123.1±5.0 dyne/cm
Molar Volume: 201.2±5.0 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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-015  (Modified Grain method)
    MP  (exp database):  >300 deg C
    Subcooled liquid VP: 6.02E-013 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):  13.61
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.811E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -22.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1595
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5575
   Biowin6 (MITI Non-Linear Model):   0.2872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4112
 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):  8.03E-011 Pa (6.02E-013 mm Hg)
  Log Koa (Koawin est  ): 24.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+004 
       Octanol/air (Koa) model:  1.53E+012 
   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 = 143.3912 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 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    :  1.58E+006
      Log Koc:  6.199 

 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 = 1.141 (BCF = 13.82)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+021  hours   (4.825E+019 days)
    Half-Life from Model Lake : 1.263E+022  hours   (5.264E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.15e-011       1.79         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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