ChemSpider 2D Image | 2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester | C22H21ClN2O5

2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID1104429
  • Double-bond stereo - Double-bond stereo


More details:






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

{2-Chloro-6-éthoxy-4-[(E)-(3-méthyl-5-oxo-1-phényl-1,5-dihydro-4H-pyrazol-4-ylidène)méthyl]phénoxy}acétate de méthyle [French] [ACD/IUPAC Name]
2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester
Acetic acid, 2-[2-chloro-4-[(E)-(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-6-ethoxyphenoxy]-, methyl ester [ACD/Index Name]
Methyl {2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]phenoxy}acetate [ACD/IUPAC Name]
Methyl-{2-chlor-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-yliden)methyl]phenoxy}acetat [German] [ACD/IUPAC Name]
[2-Chloro-6-ethoxy-4-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-pyrazol-4-ylidenemethyl)-phenoxy]-acetic acid methyl ester
[431979-47-4]
2-[2-Chloro-4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid methyl ester
431979-47-4 [RN]
http:////www.amadischem.com/proen/497416/
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Apoptosis MedChem Express HY-16664
      Apoptosis; MedChem Express HY-16664
      Cell Biology Tocris Bioscience 3929
      Cell Cycle Tocris Bioscience 3929
      MDM-2, p53 MedChem Express HY-16664
      MDMX inhibitor. Disrupts MDMX-p53 interaction Tocris Bioscience 3929
      MDMX inhibitor. Reversibly binds MDMX (EC50 = 2.3 ?M). Inhibits the MDMX-p53 interaction in cultured retinoblastoma cells; frees p53 to induce apoptosis. Tocris Bioscience 3929
      MDMX inhibitor. Reversibly binds MDMX (EC50 = 2.3 muM). Inhibits the MDMX-p53 interaction in cultured retinoblastoma cells; frees p53 to induce apoptosis. Tocris Bioscience 3929
      p53 Tocris Bioscience 3929
      SJ-172550 is the first MDMX inhibitor with EC50 of 0.84 ?M; binds reversibly to MDMX and effectively kills retinoblastoma cells in which the expression of MDMX is amplified.; IC50 value: 0.84 uM(EC50) [1]; Target: MDMX inhibitor; in vitro: Unlike SJ-134433 and SJ-044557, SJ-172550 was stable in solution and did not modify the MDMX protein by covalent binding in our FP assay buffer. MedChem Express HY-16664
      SJ-172550 is the first MDMX inhibitor with EC50 of 0.84 uM; binds reversibly to MDMX and effectively kills retinoblastoma cells in which the expression of MDMX is amplified. MedChem Express

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.0±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 113.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.35
ACD/KOC (pH 5.5): 1628.07
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.35
ACD/KOC (pH 7.4): 1628.08
Polar Surface Area: 77 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 337.2±7.0 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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-009 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):  0.1263
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9270
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0908  (months      )
   Biowin4 (Primary Survey Model) :   3.4517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3404
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2516
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  3.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4581 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.023 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.311E+004
      Log Koc:  4.118 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.091 (BCF = 1233)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.305E+009  hours   (3.46E+008 days)
    Half-Life from Model Lake :  9.06E+010  hours   (3.775E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.000785        3.09         1000       
   Water     6.49            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 3.39e+003 hr




                    

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