ChemSpider 2D Image | Nifuroxazide | C12H9N3O5

Nifuroxazide

  • Molecular FormulaC12H9N3O5
  • Average mass275.217 Da
  • Monoisotopic mass275.054230 Da
  • ChemSpider ID4495115
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

1-(p-Hydroxybenzoyl)-2-(5-nitrofurfurylidene)hydrazine
1578
4-hydroxy-N-[(5-nitro-2-furanyl)methylideneamino]benzamide
4-Hydroxy-N'-[(E)-(5-nitro-2-furyl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
4-Hydroxy-N'-[(E)-(5-nitro-2-furyl)methylene]benzohydrazide [ACD/IUPAC Name]
4-Hydroxy-N'-[(E)-(5-nitro-2-furyl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Ambatrol
Antinal
Bacifurane
Benzoic acid, 4-hydroxy-, 2-[(1E)-(5-nitro-2-furanyl)methylene]hydrazide [ACD/Index Name]
More...

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

46494_RIEDEL [DBID]
BIM-0014420.P001 [DBID]
BRN 1352180 [DBID]
CBMicro_014685 [DBID]
CCRIS 5490 [DBID]
MLS000069620 [DBID]
Prestwick_874 [DBID]
Prestwick0_000555 [DBID]
Prestwick1_000555 [DBID]
RC 27109 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth W-100139
    • Target Organs:

      STAT inhibitor TargetMol T1563
    • Bio Activity:

      Antibacterial agent; Zerenex Molecular [ZBioX-0416]
      JAK/STAT Signaling MedChem Express HY-B1436
      JAK/STAT Signaling TargetMol T1563
      JAK/STAT Signaling; MedChem Express HY-B1436
      Nifuroxazide is an inhibitor of STAT activation and signaling activity, is an oral nitrofuran antibiotic, used to treat colitis and diarrhea in humans and non-humans. MedChem Express
      Nifuroxazide is an inhibitor of STAT activation and signaling activity, is an oral nitrofuran antibiotic, used to treat colitis and diarrhea in humans and non-humans.; Target: STAT; Nifuroxazide is a nitrofuran compound inhibitor of STAT transcription factor signaling. MedChem Express HY-B1436
      Nifuroxazide is an inhibitor of STAT activation and signaling activity, is an oral nitrofuran antibiotic, used to treat colitis and diarrhea in humans and non-humans.;Target: STATNifuroxazide is a nitrofuran compound inhibitor of STAT transcription factor signaling. Nifuroxazide is described to block constitutive phosphorylation of STAT3 by reducing Jak kinase autophosphorylation, decreasing the viability of myeloma cells depending on constitutive STAT3 activity for survival while not affecting normal peripheral blood mononuclear cells. Nifuroxazide produces decreases in tyrosine phosphorylation of Jak2 and Tyk2, and showed no effects on EGF receptor tyrosine kinase or Src kinase, indicating a relative specificity of Nifuroxazide for Jak2 and Tyk2. Nifuroxazide shows no inhibition of Akt or MAPK phosphorylation. MedChem Express HY-B1436
      STAT MedChem Express HY-B1436
      STAT1/3/5 TargetMol T1563

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.53
ACD/KOC (pH 5.5): 187.55
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.65
ACD/KOC (pH 7.4): 154.14
Polar Surface Area: 121 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 184.7±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    MP  (exp database):  298 deg C
    Subcooled liquid VP: 1.49E-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):  1416
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.453E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -14.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4273
   Biowin2 (Non-Linear Model)     :   0.0759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1905
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1632
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 15.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9695 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7485
      Log Koc:  3.874 

 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 = 0.446 (BCF = 2.793)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.956E+012  hours   (2.065E+011 days)
    Half-Life from Model Lake : 5.406E+013  hours   (2.253E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.67e-006       5.14         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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