ChemSpider 2D Image | Pifithrin-µ | C8H7NO2S

Pifithrin-µ

  • Molecular FormulaC8H7NO2S
  • Average mass181.212 Da
  • Monoisotopic mass181.019745 Da
  • ChemSpider ID290186

More details:

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

Pifithrin-µ
2-Phenylacetylenesulfonamide [ACD/IUPAC Name]
2-Phénylacétylènesulfonamide [French] [ACD/IUPAC Name]
2-Phenylacetylensulfonamid [German] [ACD/IUPAC Name]
2-phenyl-ethynesulfonamide
2-Phenylethynesulfonamide
64984-31-2 [RN]
Ethynesulfonamide, 2-phenyl- [ACD/Index Name]
MFCD00181531 [MDL number]
PFTμ
More...

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

nchembio809-comp1 [DBID]
NSC303580 [DBID]
P0122_SIGMA [DBID]
ZINC00164402 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      <p>p53-mitochondrial binding inhibitor which inhibits p53-mediated apoptosis. Also a HSP70 inhibitor. Supresses embroynic stem cell (eSC) self renewal.</p> <p>By silencing p53, it may also increase human somatic cells to induced pluripotent stem cells (iPSCs) reprogramming efficiency.</p> Hello Bio HB3025
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3025
      Cell Biology Tocris Bioscience 2653
      Cell Cycle Tocris Bioscience 2653
      Cell process/Stem cells/Dedifferentiation Hello Bio HB3025
      Inhibitor of p53-mitochondrial binding Tocris Bioscience 2653
      Inhibits p53 binding to mitochondria by reducing its affinity for antiapoptotic proteins Bcl-2 and Bcl-XL. Displays no effect on the transactivational or cell cycle checkpoint control function of p53. Potentially increases reprogramming efficiency of human somatic cells to induced pluripotent stem cells (iPSCs) by silencing p53. Reduces cell death induced by ?-radiation in vitro and protects mice from doses of radiation that cause lethal hematopoietic syndrome. Selectively inhibits heat shock protein 70 (HSP70) activity. Tocris Bioscience 2653
      Inhibits p53 binding to mitochondria by reducing its affinity for antiapoptotic proteins Bcl-2 and Bcl-XL. Displays no effect on the transactivational or cell cycle checkpoint control function of p53. Potentially increases reprogramming efficiency of human somatic cells to induced pluripotent stem cells (iPSCs) by silencing p53. Reduces cell death induced by gamma-radiation in vitro and protects mice from doses of radiation that cause lethal hematopoietic syndrome. Selectively inhibits heat shock protein 70 (HSP70) activity. Tocris Bioscience 2653
      Inhibits p53 binding to mitochondria by reducing its affinity for antiapoptotic proteins Bcl-2 and Bcl-XL. Displays no effect on the transactivational or cell cycle checkpoint control function of p53. Potentially increases reprogramming efficiency of human somatic cells to induced pluripotent stem cells (iPSCs) by silencing p53. Reduces cell death induced by ?-radiation in vitro and protects mice from doses of radiation that cause lethal hematopoietic syndrome. Selectively inhibits heat shock protein 70 (HSP70) activity. Tocris Bioscience 2653
      p53 Tocris Bioscience 2653
      p53 inhibitor. Supresses eSC self renewal. Hello Bio HB3025
      p53-mitochondrial binding inhibitor which inhibits p53-mediated apoptosis. Also a HSP70 inhibitor. Supresses embroynic stem cell (eSC) self renewal. Hello Bio HB3025

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

Density: 1.4±0.1 g/cm3
Boiling Point: 351.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.5±23.2 °C
Index of Refraction: 1.634
Molar Refractivity: 46.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.24
ACD/KOC (pH 5.5): 170.77
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.29
ACD/KOC (pH 7.4): 134.72
Polar Surface Area: 69 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 129.9±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000383 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):  2.426e+004
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.531E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -5.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7894
   Biowin2 (Non-Linear Model)     :   0.9033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2141
   Biowin6 (MITI Non-Linear Model):   0.1086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.0511 Pa (0.000383 mm Hg)
  Log Koa (Koawin est  ): 5.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-005 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00212 
       Mackay model           :  0.00468 
       Octanol/air (Koa) model:  8.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0200 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  489.3
      Log Koc:  2.690 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5437  hours   (226.5 days)
    Half-Life from Model Lake : 5.942E+004  hours   (2476 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.883           9.05         1000       
   Water     44.5            360          1000       
   Soil      54.6            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 386 hr

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