ChemSpider 2D Image | MFCD00542031 | C17H20N4O2

MFCD00542031

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID7887342

  • Double-bond stereo - Double-bond stereo

More details:

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

5-(Diethylammonio)-2-[(E)-(isonicotinoylhydrazono)methyl]phenolat [German] [ACD/IUPAC Name]
5-(Diethylammonio)-2-[(E)-(isonicotinoylhydrazono)methyl]phenolate [ACD/IUPAC Name]
5-(Diéthylammonio)-2-[(E)-(isonicotinoylhydrazono)méthyl]phénolate [French] [ACD/IUPAC Name]
Benzenaminium, N,N-diethyl-3-hydroxy-4-[(E)-[2-(4-pyridinylcarbonyl)hydrazinylidene]methyl]-, inner salt [ACD/Index Name]
MFCD00542031
N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylidene}isonicotinohydrazide
140405-36-3 [RN]
(E)-N'-(4-(diethylamino)-2-hydroxybenzylidene)isonicotinohydrazide
[140405-36-3] [RN]
4-pyridinecarboxylic acid, [(1E)-[4-(diethylamino)-2-hydroxyphenyl]methylene]hydrazide
More...

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

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

    • Bio Activity:

      AMP-activated protein kinase (AMPK) activator (EC50 = 1 ?M); activates AMPK indirectly through a CaMKK?-dependent mechanism. Also inhibits LPS-induced STAT3 phosphorylation (IC50 = 0.5 ?M). Induces au tophagy and promotes A? degradation in vitro. Also inhibits adipogenesis in vitro and reduces weight gain in diet-induced obese mice. Tocris Bioscience 5138
      AMP-activated protein kinase (AMPK) activator (EC50 = 1 ?M); activates AMPK indirectly through a CaMKK?-dependent mechanism. Also inhibits LPS-induced STAT3 phosphorylation (IC50 = 0.5 ?M). Induces autophagy and promotes A? degradation in vitro. Also inhibits adipogenesis in vitro and reduces weight gain in diet-induced obese mice. Tocris Bioscience 5138
      AMP-activated protein kinase (AMPK) activator (EC50 = 1 muM); activates AMPK indirectly through a CaMKKbeta-dependent mechanism. Also inhibits LPS-induced STAT3 phosphorylation (IC50 = 0.5 muM). Induces autophagy and promotes Abeta degradation in vitro. Also inhibits adipogenesis in vitro and reduces weight gain in diet-induced obese mice. Tocris Bioscience 5138
      AMPK Tocris Bioscience 5138
      AMPK activator; also STAT3 inhibitor Tocris Bioscience 5138
      Enzymes Tocris Bioscience 5138
      Kinases Tocris Bioscience 5138

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 56.66
ACD/KOC (pH 5.5): 586.72
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 63.28
ACD/KOC (pH 7.4): 655.24
Polar Surface Area: 82 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-011  (Modified Grain method)
    Subcooled liquid VP: 2.62E-009 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):  57.67
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -16.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3548
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0963  (months      )
   Biowin4 (Primary Survey Model) :   3.1300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1238
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2591
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 18.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  1.44E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2870 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.125E+004
      Log Koc:  4.327 

 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 = 1.334 (BCF = 21.57)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.686E+014  hours   (2.369E+013 days)
    Half-Life from Model Lake : 6.202E+015  hours   (2.584E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       4.81e-009       1.14         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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