ChemSpider 2D Image | NS1619 | C15H8F6N2O2

NS1619

  • Molecular FormulaC15H8F6N2O2
  • Average mass362.227 Da
  • Monoisotopic mass362.049011 Da
  • ChemSpider ID4392

More details:

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

1,3-Dihydro-1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-benzimidazol-2-one
1-[2-Hydroxy-5-(trifluormethyl)phenyl]-5-(trifluormethyl)-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-[2-Hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-[2-Hydroxy-5-(trifluorométhyl)phényl]-5-(trifluorométhyl)-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
1-[2-HYDROXY-5-(TRIFLUOROMETHYL)PHENYL]-5-(TRIFLUOROMETHYL)-3H-1,3-BENZODIAZOL-2-ONE
153587-01-0 [RN]
2H-Benzimidazol-2-one, 1,3-dihydro-1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- [ACD/Index Name]
MFCD00928190 [MDL number]
NS1619
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NS 1619 [DBID]
Bio2_000145 [DBID]
Bio2_000625 [DBID]
C13833 [DBID]
EU-0100892 [DBID]
KBio2_000145 [DBID]
KBio2_002713 [DBID]
KBio2_005281 [DBID]
KBio3_000289 [DBID]
KBio3_000290 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      DMSO 5.3 mg/ml; Water < 1 mg/ml MedChem Express HY-12496
      DMSO:30mg/mL MedChem Express HY-12496
      Soluble in DMSO (100mM) or ethanol (100mM) Hello Bio HB1048
      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 3804
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzimidazoles that is 1,3-dihydro-2<element>H</element>-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(trifluorometh yl)phenyl and trifluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). ChEBI CHEBI:34879
      A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(trifluorometh; yl)phenyl and tri fluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34879
      A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(trifluoromethyl)phenyl and trifl uoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). ChEBI CHEBI:34879
      K+ Channel EU-OpenScreen [N-170]

    • Bio Activity:

      Activator of BKCa (KCa1.1) channels Tocris Bioscience 3804
      Biochemicals & small molecules/Agonists & activators Hello Bio HB1048
      Ca2+-Activated Potassium Channels Tocris Bioscience 3804
      Ion Channels Tocris Bioscience 3804
      Ion channels/Voltage-gated ion channel/Potassium Channels/Calcium activated (K<sub>Ca</sub>) Hello Bio HB1048
      Large-conductance Ca2+-activated potassium (BKCa, KCa1.1) channel activator. Induces a concentration-dependent decrease in mitochondrial membrane potential (EC50 = 3.6 ?M). Tocris Bioscience 3804
      Large-conductance Ca2+-activated potassium (BKCa, KCa1.1) channel activator. Induces a concentration-dependent decrease in mitochondrial membrane potential (EC50 = 3.6 muM). Tocris Bioscience 3804
      Membrane Tranporter/Ion Channel MedChem Express HY-12496
      Membrane Tranporter/Ion Channel; MedChem Express HY-12496
      NS-1619 is a selective large conductance Ca2+-activated K+-channel activator. MedChem Express
      NS-1619 is a selective large conductance Ca2+-activated K+-channel activator.; IC50 value: ; Target: Ca2+-activated K+-channel activator; NS 1619 (3-100 microM) produced a concentration-dependent inhibition of spontaneous activity in rat portal vein characterized by a reduction in the amplitude and duration of the tension waves. MedChem Express HY-12496
      Potassium Channel MedChem Express HY-12496
      Potassium Channels Tocris Bioscience 3804
      Potent and selective K<sub>Ca</sub>1.1 channel activator (EC<sub>50</sub> = 3.6 &micro;M). Selectively increases the blood brain barrier permeability. Displays vasorelaxant properties Hello Bio HB1048
      Potent, selective K<sub>Ca</sub>1.1 channel activator Hello Bio HB1048

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.538
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1147.90
ACD/KOC (pH 5.5): 5391.92
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1057.17
ACD/KOC (pH 7.4): 4965.73
Polar Surface Area: 53 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 231.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-007 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):  7.782
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.286E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -8.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3499
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1538
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4099
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 11.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.5843 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.66E+004
      Log Koc:  4.563 

 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 = 1.849 (BCF = 70.6)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+007  hours   (4.733E+005 days)
    Half-Life from Model Lake : 1.239E+008  hours   (5.163E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000739        1.76         1000       
   Water     5.45            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.35            3.89e+004    0          
     Persistence Time: 7.05e+003 hr

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