ChemSpider 2D Image | AEG 3482 | C10H8N4O2S2

AEG 3482

  • Molecular FormulaC10H8N4O2S2
  • Average mass280.326 Da
  • Monoisotopic mass280.008881 Da
  • ChemSpider ID608263

More details:

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

63735-71-7 [RN]
6-Phenylimidazo[2,1-b][1,3,4]thiadiazol-2-sulfonamid [German] [ACD/IUPAC Name]
6-Phenylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide [ACD/IUPAC Name]
6-Phénylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide [French] [ACD/IUPAC Name]
6-Phenyl-imidazo[2,1-b]-1,3,4-thiadiazole-2-sulfonamide
7EZF1A283N
AEG 3482
AEG-3482
Imidazo[2,1-b]-1,3,4-thiadiazole-2-sulfonamide, 6-phenyl- [ACD/Index Name]
MFCD02064987 [MDL number]
More...

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

TimTec1_001442 [DBID]
ZINC00075086 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 2651
      Inhibitor of c-jun N-terminal kinase (JNK) signaling. Binds Hsp90 and facilitates HSF1 release, induces expression of Hsp70, which in turn blocks JNK activation and JNK-dependent apoptosis. Antiapopto tic; inhibits NGF withdrawal-induced death in SCG neurons (EC50 = 20 ?M). Tocris Bioscience 2651
      Inhibitor of c-jun N-terminal kinase (JNK) signaling. Binds Hsp90 and facilitates HSF1 release, induces expression of Hsp70, which in turn blocks JNK activation and JNK-dependent apoptosis. Antiapoptotic; inhibits NGF withdrawal-induced death in SCG neurons (EC50 = 20 ?M). Tocris Bioscience 2651
      Inhibitor of c-jun N-terminal kinase (JNK) signaling. Binds Hsp90 and facilitates HSF1 release, induces expression of Hsp70, which in turn blocks JNK activation and JNK-dependent apoptosis. Antiapoptotic; inhibits NGF withdrawal-induced death in SCG neurons (EC50 = 20 muM). Tocris Bioscience 2651
      Inhibitor of JNK signaling Tocris Bioscience 2651
      Kinases Tocris Bioscience 2651
      MAPK Family Tocris Bioscience 2651

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.835
Molar Refractivity: 70.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 35.27
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 127 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 86.4±7.0 dyne/cm
Molar Volume: 159.9±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-010  (Modified Grain method)
    Subcooled liquid VP: 3.63E-008 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):  412
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1163.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.491E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -11.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7422
   Biowin2 (Non-Linear Model)     :   0.6958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0725
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4817
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 13.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  14.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0546 E-12 cm3/molecule-sec
      Half-Life =     2.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.4
      Log Koc:  2.333 

 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 = 0.732 (BCF = 5.393)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.257E+010  hours   (1.357E+009 days)
    Half-Life from Model Lake : 3.553E+011  hours   (1.48E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.06e-005       50.8         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


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