ChemSpider 2D Image | LSM-2729 | C20H12O2

LSM-2729

  • Molecular FormulaC20H12O2
  • Average mass284.308 Da
  • Monoisotopic mass284.083740 Da
  • ChemSpider ID201000

More details:

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

3519-82-2 [RN]
LSM-2729
NFAT ACTIVATION INHIBITOR III
Pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaen-3,6-dion [German] [ACD/IUPAC Name]
Pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione [ACD/IUPAC Name]
Pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaène-3,6-dione [French] [ACD/IUPAC Name]
[3519-82-2] [RN]
446254-96-2 [RN]
9,10-Dihydro-9,10[1',2']-benzenoanthracene-1,4-dione
9,10-DIHYDRO-9,10[1,2]-BENZENOANTHRACENE-1,4-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_014338 [DBID]
NSC25996 [DBID]
ZINC01453212 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 2162
      Inhibitor of calcineurin-substrate association Tocris Bioscience 2162
      Inhibitor of interaction between calcineurin and its substrate nuclear factor of activated T cells (NFAT); blocks at the substrate recognition site but not at the catalytic site (Kd = 0.8 mM). Inhibit s NFAT dephosphorylation and nuclear import. Also prevents induction of cytokine mRNAs that are downstream targets of NFAT. Tocris Bioscience 2162
      Inhibitor of interaction between calcineurin and its substrate nuclear factor of activated T cells (NFAT); blocks at the substrate recognition site but not at the catalytic site (Kd = 0.8 mM). Inhibits NFAT dephosphorylation and nuclear import. Also prevents induction of cytokine mRNAs that are downstream targets of NFAT. Tocris Bioscience 2162
      Phosphatases Tocris Bioscience 2162
      Protein Ser/Thr Phosphatases Tocris Bioscience 2162
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 464.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 172.6±25.7 °C
Index of Refraction: 1.729
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 920.25
ACD/KOC (pH 5.5): 4604.30
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 920.25
ACD/KOC (pH 7.4): 4604.30
Polar Surface Area: 34 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 205.4±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 9.63E-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):  1.295
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036436 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.327E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -9.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7352
   Biowin2 (Non-Linear Model)     :   0.3142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1604
   Biowin6 (MITI Non-Linear Model):   0.0778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0209
 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):  0.000128 Pa (9.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  6.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7695 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.301 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.900002 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.563 Min
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4762
      Log Koc:  3.678 

 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 = 1.967 (BCF = 92.63)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.768E+008  hours   (1.57E+007 days)
    Half-Life from Model Lake : 4.111E+009  hours   (1.713E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       4.14e-005       0.29         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.771           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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