ChemSpider 2D Image | 6-(Phenylsulfinyl)tetrazolo[1,5-b]pyridazine | C10H7N5OS

6-(Phenylsulfinyl)tetrazolo[1,5-b]pyridazine

  • Molecular FormulaC10H7N5OS
  • Average mass245.260 Da
  • Monoisotopic mass245.037125 Da
  • ChemSpider ID3129933

More details:

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

6-(Phenylsulfinyl)tetrazolo[1,5-b]pyridazin [German] [ACD/IUPAC Name]
6-(Phenylsulfinyl)tetrazolo[1,5-b]pyridazine [ACD/IUPAC Name]
6-(Phénylsulfinyl)tétrazolo[1,5-b]pyridazine [French] [ACD/IUPAC Name]
Tetrazolo[1,5-b]pyridazine, 6-(phenylsulfinyl)- [ACD/Index Name]
[62645-28-7] [RN]
6-(benzenesulfinyl)tetrazolo[1,5-b]pyridazine
6-(phenylsulfinyl)-tetrazolo[1,5-b]pyridazine
62645-28-7 [RN]
Ro 106-9920
Ro106-9920
More...

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

NCGC00025292-01 [DBID]
R9154_SIGMA [DBID]
Tocris-1778 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Inhibitor of NF-?B activation Tocris Bioscience 1778
      Inhibitor of NF-?B activation, possibly via selective inhibition of LPS- and TNF-?-induced I?B? ubiquitination (IC50 = 3 ?M). Blocks subsequent production of TNF-?, IL-1? and IL-6. Inhibits mucin prod uction in an in vitro model of COPD, and is anti-inflammatory following oral administration in vivo. Also weakly inhibits EGFR, 5-lipoxygenase and iNOS. Tocris Bioscience 1778

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.856
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.50
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.50
Polar Surface Area: 92 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 92.1±7.0 dyne/cm
Molar Volume: 146.9±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.56E-006 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):  6320
       log Kow used: -0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4892e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.569E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -12.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7589
   Biowin2 (Non-Linear Model)     :   0.7900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0400
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 11.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.0415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.768 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6307 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1566
      Log Koc:  3.195 

 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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.285E+010  hours   (1.785E+009 days)
    Half-Life from Model Lake : 4.674E+011  hours   (1.948E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.25e-007       4.23         1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


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