ChemSpider 2D Image | CCT018159 | C20H20N2O4

CCT018159

  • Molecular FormulaC20H20N2O4
  • Average mass352.384 Da
  • Monoisotopic mass352.142303 Da
  • ChemSpider ID10392116

More details:

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

1,3-Benzenediol, 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethyl- [ACD/Index Name]
171009-07-7 [RN]
4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethyl-1,3-benzenediol [ACD/IUPAC Name]
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-méthyl-1H-pyrazol-3-yl]-6-éthyl-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethyl-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
CCT018159
CCT-018159
[171009-07-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

55H1ZOI1NL [DBID]
UNII:55H1ZOI1NL [DBID]
UNII-55H1ZOI1NL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrazoles that is 1<element>H</element>-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. ChEBI CHEBI:41656
      A member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. ChEBI CHEBI:41656

    • Bio Activity:

      Cell Biology Tocris Bioscience 2435
      Heat Shock Proteins Tocris Bioscience 2435
      Hsp90 Tocris Bioscience 2435
      Hsp90 inhibitor Tocris Bioscience 2435
      Novel inhibitor of heat shock protein 90 (Hsp90) ATPase activity (IC50 = 5.7 ?M) that displays selectivity over human Hsp72 and topoisomerase II. Inhibits proliferation of HCT116 human colon tumor cel ls and produces upregulation of Hsp70 and downregulation of c-Raf and cdk4. More soluble than 17-AAG (Cat. No. 1515) and is independent of NQO1/DT-diaphorase and P-glycoprotein expression. Tocris Bioscience 2435
      Novel inhibitor of heat shock protein 90 (Hsp90) ATPase activity (IC50 = 5.7 ?M) that displays selectivity over human Hsp72 and topoisomerase II. Inhibits proliferation of HCT116 human colon tumor cells and produces upregulation of Hsp70 and downregulation of c-Raf and cdk4. More soluble than 17-AAG (Cat. No. 1515) and is independent of NQO1/DT-diaphorase and P-glycoprotein expression. Tocris Bioscience 2435
      Novel inhibitor of heat shock protein 90 (Hsp90) ATPase activity (IC50 = 5.7 muM) that displays selectivity over human Hsp72 and topoisomerase II. Inhibits proliferation of HCT116 human colon tumor cells and produces upregulation of Hsp70 and downregulation of c-Raf and cdk4. More soluble than 17-AAG (Cat. No. 1515) and is independent of NQO1/DT-diaphorase and P-glycoprotein expression. Tocris Bioscience 2435
      Signal Transduction Tocris Bioscience 2435

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

Density: 1.3±0.1 g/cm3
Boiling Point: 547.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 284.8±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.60
ACD/KOC (pH 5.5): 1042.62
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 107.72
ACD/KOC (pH 7.4): 971.55
Polar Surface Area: 88 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 266.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-015  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  5.229
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.338E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -16.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1846
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2494
   Biowin6 (MITI Non-Linear Model):   0.0601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0633
 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):  2.37E-010 Pa (1.78E-012 mm Hg)
  Log Koa (Koawin est  ): 20.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  2.42E+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 = 215.5329 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 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    :  1.151E+005
      Log Koc:  5.061 

 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 = 2.581 (BCF = 381.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.437E+015  hours   (1.015E+014 days)
    Half-Life from Model Lake : 2.659E+016  hours   (1.108E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       2.71e-006       1.19         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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