ChemSpider 2D Image | Nucleozin | C21H19ClN4O4

Nucleozin

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID2139263

More details:

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

[4-(2-Chlor-4-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanon [German] [ACD/IUPAC Name]
[4-(2-Chlor-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanon
[4-(2-Chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone [ACD/IUPAC Name]
[4-(2-Chloro-4-nitrophényl)-1-pipérazinyl](5-méthyl-3-phényl-1,2-oxazol-4-yl)méthanone [French] [ACD/IUPAC Name]
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
[4-(2-Chloro-4-nitro-phenyl)-piperazin-1-yl]-(5-methyl-3-phenyl-isoxazol-4-yl)-methanone
1-(2-CHLORO-4-NITROPHENYL)-4-(5-METHYL-3-PHENYL-1,2-OXAZOLE-4-CARBONYL)PIPERAZINE
1-(2-Chloro-4-nitrophenyl)-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-piperazine
341001-38-5 [RN]
METHANONE, [4-(2-CHLORO-4-NITROPHENYL)-1-PIPERAZINYL](5-METHYL-3-PHENYL-4-ISOXAZOLYL)- [ACD/Index Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-50001
      Anti-infection; MedChem Express HY-50001
      Influenza Virus MedChem Express HY-50001
      Nucleozin targets influenza A nucleoprotein (NP), a multifunctional, RNA-binding protein necessary for virus replication. MedChem Express http://www.medchemexpress.com/GW-4064.html, HY-50001
      Nucleozin targets influenza A nucleoprotein (NP), a multifunctional, RNA-binding protein necessary for virus replication. ;IC50 Value: ;Target: Influenza Virus NPNucleozin targets influenza A nucleoprotein, a multifunctional, RNA-binding protein necessary for virus replication. It induces the formation of nucleoptotein aggregates and inhibits its accumulation, interfering with viral replication. EC50 is in the nM range. Nucleozin is effective in H1N1, H3N2, and H5N1 flu virus strains. MedChem Express HY-50001

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

Density: 1.4±0.1 g/cm3
Boiling Point: 673.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.3±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.57
ACD/KOC (pH 5.5): 1558.29
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.57
ACD/KOC (pH 7.4): 1558.29
Polar Surface Area: 95 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 311.1±3.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-012  (Modified Grain method)
    Subcooled liquid VP: 3.31E-010 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):  0.9788
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.288E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -15.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2445
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5178  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5113
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8201
 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):  4.41E-008 Pa (3.31E-010 mm Hg)
  Log Koa (Koawin est  ): 18.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68 
       Octanol/air (Koa) model:  8.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7596 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.594E+005
      Log Koc:  5.202 

 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 = 1.949 (BCF = 88.93)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.4E+013  hours   (2.667E+012 days)
    Half-Life from Model Lake : 6.982E+014  hours   (2.909E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       1.54e-007       4.03         1000       
   Water     4.96            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.456           3.89e+004    0          
     Persistence Time: 7.49e+003 hr

Click to predict properties on the Chemicalize site


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