ChemSpider 2D Image | Damnacanthal | C16H10O5

Damnacanthal

  • Molecular FormulaC16H10O5
  • Average mass282.248 Da
  • Monoisotopic mass282.052826 Da
  • ChemSpider ID2843

More details:

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

2-Anthracenecarboxaldehyde, 9,10-dihydro-3-hydroxy-1-methoxy-9,10-dioxo- [ACD/Index Name]
3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde
3-Hydroxy-1-methoxy-9,10-dioxo-9,10-dihydro-2-anthracencarbaldehyd [German] [ACD/IUPAC Name]
3-Hydroxy-1-methoxy-9,10-dioxo-9,10-dihydro-2-anthracenecarbaldehyde [ACD/IUPAC Name]
3-Hydroxy-1-méthoxy-9,10-dioxo-9,10-dihydro-2-anthracènecarbaldéhyde [French] [ACD/IUPAC Name]
3-Hydroxy-1-methoxy-9,10-dioxo-9,10-dihydroanthracene-2-carbaldehyde
3-Hydroxy-1-methoxy-9,10-dioxo-9,10-dihydro-anthracene-2-carbaldehyde
477-84-9 [RN]
Damnacanthal [Wiki]
[477-84-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS098140 [DBID]
AIDS-098140 [DBID]
Bio1_000165 [DBID]
Bio1_000654 [DBID]
Bio1_001143 [DBID]
Bio2_000323 [DBID]
Bio2_000803 [DBID]
CBiol_001879 [DBID]
CCRIS 4693 [DBID]
CCRIS 6443 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 1936
      Kinases Tocris Bioscience 1936
      Potent inhibitor of p56lck tyrosine kinase activity (IC50 = 17 nM for inhibition of autophosphorylation). Displays 7- to 20-fold selectivity over p59fyn and p60src tyrosine kinases, > 40-fold selectiv ity over c-ErbB2, EGF- and insulin-receptor tyrosine kinases, and > 100-fold selectivity over PKA and PKC. Mobilizes intracellular Ca2+ in dermal fibroblasts and inhibits Ras function. Also inhibits L IMK1/2, as well as migration and invasion of breast cancer cells in vitro. Tocris Bioscience 1936
      Potent inhibitor of p56lck tyrosine kinase activity (IC50 = 17 nM for inhibition of autophosphorylation). Displays 7- to 20-fold selectivity over p59fyn and p60src tyrosine kinases, > 40-fold selectivity over c-ErbB2, EGF- and insulin-receptor tyrosine kinases, and > 100-fold selectivity over PKA and PKC. Mobilizes intracellular Ca2+ in dermal fibroblasts and inhibits Ras function. Also inhibits LIMK1/2, as well as migration and invasion of breast cancer cells in vitro. Tocris Bioscience 1936
      Potent, selective p56lck inhibitor; also LIMK1/2 inhibitor Tocris Bioscience 1936
      Src Family Kinases Tocris Bioscience 1936
      Src Kinases Tocris Bioscience 1936

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

Density: 1.5±0.1 g/cm3
Boiling Point: 531.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 204.9±23.6 °C
Index of Refraction: 1.692
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 114.62
ACD/KOC (pH 5.5): 779.52
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 16.85
Polar Surface Area: 81 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 193.2±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-010  (Modified Grain method)
    Subcooled liquid VP: 3.61E-008 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):  5.305
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.088E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -11.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1592
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8203
   Biowin6 (MITI Non-Linear Model):   0.7719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1231
 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):  4.81E-006 Pa (3.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1040 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.98
      Log Koc:  1.653 

 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 = 1.108 (BCF = 12.83)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.602E+010  hours   (6.675E+008 days)
    Half-Life from Model Lake : 1.748E+011  hours   (7.282E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       1.5e-005        3.94         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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