ChemSpider 2D Image | GSK4716 | C17H18N2O2

GSK4716

  • Molecular FormulaC17H18N2O2
  • Average mass282.337 Da
  • Monoisotopic mass282.136841 Da
  • ChemSpider ID4488475
  • Double-bond stereo - Double-bond stereo


More details:






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

101574-65-6 [RN]
2-[[4-(1-Methylethyl)phenyl]methylene]hydrazide 4-hydroxybenzoic acid
4-Hydroxy-N'-[(E)-(4-isopropylphenyl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
4-Hydroxy-N'-[(E)-(4-isopropylphenyl)methylene]benzohydrazide [ACD/IUPAC Name]
4-Hydroxy-N'-[(E)-(4-isopropylphényl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, 2-[(1E)-[4-(1-methylethyl)phenyl]methylene]hydrazide [ACD/Index Name]
GSK4716
MFCD00567155
(e)-4-hydroxy-n-(4-isopropylbenzylidene)benzohydrazide
(E)-4-hydroxy-N'-(4-isopropylbenzylidene)benzohydrazide
More...

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

GSK 4716 [DBID]
BAS 00548951 [DBID]
C15642 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Estrogen and Related Receptors Tocris Bioscience 3075
      Nuclear Receptors Tocris Bioscience 3075
      Selective agonist at estrogen-related receptors ERR? and ERR?. Displays selectivity over ERR? and the classical estrogen receptors. Tocris Bioscience 3075
      Selective agonist at estrogen-related receptors ERRbeta and ERRgamma. Displays selectivity over ERRalpha and the classical estrogen receptors. Tocris Bioscience 3075
      Selective ERR? and ERR? agonist Tocris Bioscience 3075
      Selective ERRgamma and ERRbeta agonist Tocris Bioscience 3075

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 83.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.07
ACD/KOC (pH 5.5): 1893.01
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 227.91
ACD/KOC (pH 7.4): 1621.52
Polar Surface Area: 62 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 251.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  36.55
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.659E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -11.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7836
   Biowin2 (Non-Linear Model)     :   0.6190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0166
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0541
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8021 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.912E+004
      Log Koc:  4.772 

 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 = 2.193 (BCF = 155.9)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+010  hours   (4.235E+008 days)
    Half-Life from Model Lake : 1.109E+011  hours   (4.62E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       3.49e-005       5.6          1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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