ChemSpider 2D Image | Stattic | C8H5NO4S

Stattic

  • Molecular FormulaC8H5NO4S
  • Average mass211.195 Da
  • Monoisotopic mass210.993927 Da
  • ChemSpider ID2060075

More details:

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

1,1-Dioxyde de 6-nitro-1-benzothiophène [French] [ACD/IUPAC Name]
19983-44-9 [RN]
6-nitro-1,1-dioxide-benzo[b]thiophene
6-Nitro-1-benzothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
6-Nitro-1-benzothiophene 1,1-dioxide [ACD/IUPAC Name]
6-nitro-1H-1λ6-benzo[b]thiophene-1,1-dione
6-nitro-benzo[b]thiophene-1,1-dioxide
6-nitroBenzo[b]thiophene-1,1-dioxide
Benzo[b]thiophene, 6-nitro-, 1,1-dioxide [ACD/Index Name]
MFCD00173799 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_005148 [DBID]
ZINC00162014 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of 1-benzothiophenes that is 1-benzothiophene-1,1-dioxide substituted at position 6 by a nitro group. Used as a radiosensitising agent for esophageal squamous cell carcinoma. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86989, CHEBI:86989

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1437
      Cell Biology Tocris Bioscience 2798
      Cytokine and NF-kB Signaling Tocris Bioscience 2798
      Proteins - Other/STAT Hello Bio HB1437
      Selective STAT3 inhibitor Tocris Bioscience 2798
      Selective STAT3 inhibitor Hello Bio HB1437
      Selective STAT3 inhibitor. Inhibits STAT3 activation, dimerization and nuclear translocation. Enhances ROS formation. Shows apoptotic and anti-cancer actions. Hello Bio HB1437
      Signal Transduction Tocris Bioscience 2798
      Small molecule inhibitor of STAT3. Inhibits binding of tyrosine-phosphorylated peptide motifs to STAT3 SH2 domain and inhibits STAT3 activation, dimerization and nuclear translocation. Displays select ivity over STAT1, STAT5, c-Myc/Max, Jun/Jun and Lck. Induces apoptosis in STAT3-dependent cancer cell lines. Tocris Bioscience 2798
      Small molecule inhibitor of STAT3. Inhibits binding of tyrosine-phosphorylated peptide motifs to STAT3 SH2 domain and inhibits STAT3 activation, dimerization and nuclear translocation. Displays selectivity over STAT1, STAT5, c-Myc/Max, Jun/Jun and Lck. Induces apoptosis in STAT3-dependent cancer cell lines. Tocris Bioscience 2798
      STAT Tocris Bioscience 2798

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

Density: 1.6±0.1 g/cm3
Boiling Point: 461.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 232.6±28.7 °C
Index of Refraction: 1.671
Molar Refractivity: 48.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.20
ACD/KOC (pH 5.5): 97.17
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.20
ACD/KOC (pH 7.4): 97.17
Polar Surface Area: 88 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 130.2±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-006  (Modified Grain method)
    Subcooled liquid VP: 0.00011 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):  4791
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2859.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.690E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -6.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3420
   Biowin2 (Non-Linear Model)     :   0.0759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0667
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1887
 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):  0.0147 Pa (0.00011 mm Hg)
  Log Koa (Koawin est  ): 7.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  8.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00733 
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.00068 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4490 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.274 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): 0.0117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.8
      Log Koc:  2.456 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.028E+005  hours   (1.262E+004 days)
    Half-Life from Model Lake : 3.303E+006  hours   (1.376E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0336          3.38         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 927 hr

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