ChemSpider 2D Image | PNU 74654 | C19H16N2O3

PNU 74654

  • Molecular FormulaC19H16N2O3
  • Average mass320.342 Da
  • Monoisotopic mass320.116089 Da
  • ChemSpider ID8012460

  • Double-bond stereo - Double-bond stereo

More details:

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

113906-27-7 [RN]
Benzoic acid, 2-phenoxy-, 2-[(1E)-(5-methyl-2-furanyl)methylene]hydrazide [ACD/Index Name]
Benzoic acid, 2-phenoxy-, 2-[(5-methyl-2-furanyl)methylene]hydrazide [ACD/Index Name]
MFCD12912438
N-[(5-methyl-2-furanyl)methylideneamino]-2-phenoxybenzamide
N'-[(E)-(5-Methyl-2-furyl)methylen]-2-phenoxybenzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Methyl-2-furyl)methylene]-2-phenoxybenzohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Méthyl-2-furyl)méthylène]-2-phénoxybenzohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(5-methylfuran-2-yl)methylidene]-2-phenoxybenzohydrazide
PNU 74654
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ?-catenin binder; inhibits Wnt signaling Tocris Bioscience 3534
      Beta-catenin Tocris Bioscience 3534
      beta-catenin binder; inhibits Wnt signaling Tocris Bioscience 3534
      Binds to ?-catenin (KD = 450 nM). Inhibits the interaction between ?-catenin and T cell factor 4 (Tcf4) and disrupts the Wnt signaling pathway. Tocris Bioscience 3534
      Binds to beta-catenin (KD = 450 nM). Inhibits the interaction between beta-catenin and T cell factor 4 (Tcf4) and disrupts the Wnt signaling pathway. Tocris Bioscience 3534
      Cell Biology Tocris Bioscience 3534
      Signal Transduction Tocris Bioscience 3534
      Wnt Signaling Tocris Bioscience 3534

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 389.43
ACD/KOC (pH 5.5): 2487.89
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 389.42
ACD/KOC (pH 7.4): 2487.84
Polar Surface Area: 64 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 271.7±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-010  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  17.95
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.604E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9097
   Biowin2 (Non-Linear Model)     :   0.9562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0764
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1561
 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):  5.03E-006 Pa (3.77E-008 mm Hg)
  Log Koa (Koawin est  ): 12.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.597 
       Octanol/air (Koa) model:  0.791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2134 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.029E+005
      Log Koc:  5.012 

 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 = 1.748 (BCF = 56.02)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.112E+007  hours   (3.797E+006 days)
    Half-Life from Model Lake : 9.941E+008  hours   (4.142E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0028          1.78         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.428           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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