ChemSpider 2D Image | Ebselen | C13H9NOSe

Ebselen

  • Molecular FormulaC13H9NOSe
  • Average mass274.177 Da
  • Monoisotopic mass274.984924 Da
  • ChemSpider ID3082

More details:



Featured data source



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

1,2-Benzisoselenazol-3(2H)-one, 2-phenyl- [ACD/Index Name]
2-Phenyl-1,2-benzoselenazol-3(2H)-on [German] [ACD/IUPAC Name]
2-Phenyl-1,2-benzoselenazol-3(2H)-one [ACD/IUPAC Name]
2-Phényl-1,2-benzosélénazol-3(2H)-one [French] [ACD/IUPAC Name]
60940-34-3 [RN]
Ebselene [French]
Ebseleno [Spanish]
Ebselenum [Latin]
[60940-34-3]
More...

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

AIDS030962 [DBID]
AIDS-030962 [DBID]
Bio2_000062 [DBID]
Bio2_000542 [DBID]
CCRIS 3714 [DBID]
DivK1c_000951 [DBID]
DR-3305 [DBID]
E3520_SIGMA [DBID]
EU-0100541 [DBID]
KBio1_000951 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23/25/33/50/53 LKT Labs [E0073]
      H301 H330 H331 H373 H400 H410 H411H413 LKT Labs [E0073]
      IRRITANT Matrix Scientific 099432
      T, N LKT Labs [E0073]
    • Drug Status:

      INN Microsource [01501188]
    • Compound Source:

      synthetic Microsource [01501188]
    • Bio Activity:

      Anti-infection; MedChem Express HY-13750
      Antioxidants Tocris Bioscience 5245
      Ebselen is a small-molecule capsid Inhibitor of HIV-1 replication.;Target:Ebselen is an organoselenium compound, as an inhibitor of HIV-1 capsid CTD dimerization. Ebselen inhibits early viral postentry events of the HIV-1 life cycle by impairing the incoming capsid uncoating process. [1] Ebselen is a non-toxic seleno-organic drug with anti-inflammatory and antioxidant properties. Ebselen is an inhibitor of inositol monophosphatase (IMPase). Ebselen permeates the blood-brain barrier and inhibits endogenous inositol monophosphatase in mouse brain. [2] MedChem Express HY-13750
      Glutathione peroxidase mimic; peroxynitrite scavenger Tocris Bioscience 5245
      Glutathione peroxidase mimic; peroxynitrite scavenger. Inhibits lipoxygenase, cyclooxygenase, nitric oxide synthase, protein kinase C and H+/K+-ATPase activity. Inhibits the hepatic carcinogenic effec ts of aflatoxin B1. Antioxidant and anti-inflammatory. Tocris Bioscience 5245
      Glutathione peroxidase mimic; peroxynitrite scavenger. Inhibits lipoxygenase, cyclooxygenase, nitric oxide synthase, protein kinase C and H+/K+-ATPase activity. Inhibits the hepatic carcinogenic effects of aflatoxin B1. Antioxidant and anti-inflammatory. Tocris Bioscience 5245
      HIV MedChem Express HY-13750
      Other Pharmacology Tocris Bioscience 5245

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

Density:
Boiling Point: 402.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.4±24.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 20 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-007  (Modified Grain method)
    Subcooled liquid VP: 7.36E-006 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):  429.4
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.646E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -5.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7451
   Biowin2 (Non-Linear Model)     :   0.7139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0296
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.000981 Pa (7.36E-006 mm Hg)
  Log Koa (Koawin est  ): 7.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00306 
       Octanol/air (Koa) model:  1.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0994 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.000943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1940 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  669.7
      Log Koc:  2.826 

 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 = 0.747 (BCF = 5.588)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.512E+004  hours   (1047 days)
    Half-Life from Model Lake : 2.741E+005  hours   (1.142E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.135           3.24         1000       
   Water     30.7            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 900 hr




                    

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