ChemSpider 2D Image | BI 78D3 | C13H9N5O5S2

BI 78D3

  • Molecular FormulaC13H9N5O5S2
  • Average mass379.371 Da
  • Monoisotopic mass379.004517 Da
  • ChemSpider ID2028566

More details:






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

3H-1,2,4-Triazol-3-one, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dihydro-5-[(5-nitro-2-thiazolyl)thio]- [ACD/Index Name]
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-2-thiazolyl)thio]-1H-1,2,4-triazol-5-one
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
4-(2,3-Dihydrobenzol[b][1,4]dioxin-6-yl)-5-(5-nitrothiazol-2-ylthio)-4H-1,2,4-triazol-3-ol
883065-90-5 [RN]
BI 78D3
BI-78D3
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 096757
    • Bio Activity:

      Competitive c-Jun N-terminal kinase (JNK) inhibitor (IC50 = 280 nM) that displays > 100 fold selectivity over p38? and no activity at mTOR and PI-3K. Inhibits JNK interacting protein 1 (JIP1)-JNK bind ing (IC50 = 500 nM) and prevents JNK substrate phosphorylation. Blocks JNK-dependent Con A-induced liver damage and restores insulin sensitivity in a mouse model of type II diabetes. Tocris Bioscience 3314
      Competitive c-Jun N-terminal kinase (JNK) inhibitor (IC50 = 280 nM) that displays > 100 fold selectivity over p38? and no activity at mTOR and PI-3K. Inhibits JNK interacting protein 1 (JIP1)-JNK binding (IC50 = 500 nM) and prevents JNK substrate phosphorylation. Blocks JNK-dependent Con A-induced liver damage and restores insulin sensitivity in a mouse model of type II diabetes. Tocris Bioscience 3314
      Competitive c-Jun N-terminal kinase (JNK) inhibitor (IC50 = 280 nM) that displays > 100 fold selectivity over p38alpha and no activity at mTOR and PI-3K. Inhibits JNK interacting protein 1 (JIP1)-JNK binding (IC50 = 500 nM) and prevents JNK substrate phosphorylation. Blocks JNK-dependent Con A-induced liver damage and restores insulin sensitivity in a mouse model of type II diabetes. Tocris Bioscience 3314
      Enzymes Tocris Bioscience 3314
      Kinases Tocris Bioscience 3314
      MAPK Family Tocris Bioscience 3314
      Selective, competitive JNK inhibitor Tocris Bioscience 3314

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

Density: 1.9±0.1 g/cm3
Boiling Point: 705.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 380.6±35.7 °C
Index of Refraction: 1.879
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 85.82
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.16
Polar Surface Area: 182 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 96.7±7.0 dyne/cm
Molar Volume: 197.4±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.86E-011 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):  709.9
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.469E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -17.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4328
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1739  (months      )
   Biowin4 (Primary Survey Model) :   3.1725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5349
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4485
 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):  5.15E-009 Pa (3.86E-011 mm Hg)
  Log Koa (Koawin est  ): 18.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  583 
       Octanol/air (Koa) model:  3.33E+005 
   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 = 232.7685 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  328.7
      Log Koc:  2.517 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.295E+016  hours   (9.56E+014 days)
    Half-Life from Model Lake : 2.503E+017  hours   (1.043E+016 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       2.37e-008       0.913        1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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