ChemSpider 2D Image | NS 6180 | C16H12F3NOS

NS 6180

  • Molecular FormulaC16H12F3NOS
  • Average mass323.333 Da
  • Monoisotopic mass323.059174 Da
  • ChemSpider ID10011780

More details:

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

2H-1,4-Benzothiazin-3(4H)-one, 4-[[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
353262-04-1 [RN]
4-[3-(Trifluormethyl)benzyl]-2H-1,4-benzothiazin-3(4H)-on [German] [ACD/IUPAC Name]
4-[3-(Trifluoromethyl)benzyl]-2H-1,4-benzothiazin-3(4H)-one [ACD/IUPAC Name]
4-[3-(Trifluorométhyl)benzyl]-2H-1,4-benzothiazin-3(4H)-one [French] [ACD/IUPAC Name]
4-{[3-(trifluoromethyl)phenyl]methyl}-2H-1,4-benzothiazin-3-one
4-{[3-(trifluoromethyl)phenyl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
NS 6180
4-(3-(trifluoromethyl)benzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
4-(3-Trifluoromethyl-benzyl)-4H-benzo[1,4]thiazin-3-one
More...

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

AI-204/31722013 [DBID]
CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Potassium Channel inhibitor TargetMol T1752

    • Bio Activity:

      Ca2+-Activated Potassium Channels Tocris Bioscience 4864
      Ion Channels Tocris Bioscience 4864
      KCa3.1 channel TargetMol T1752
      Membrane Tranporter/Ion Channel MedChem Express HY-15707
      Membrane Tranporter/Ion Channel; MedChem Express HY-15707
      Membrane Transporter/Ion Channel TargetMol T1752
      NS6180 is a novel potent and selective KCa3.1 channel inhibitor(IC50= 9 nM) prevents T-cell activation and inflammation. MedChem Express
      NS6180 is a novel potent and selective KCa3.1 channel inhibitor(IC50= 9 nM) prevents T-cell activation and inflammation.; IC50 value: 9 nM [1]; Target: KCa3.1 channel inhibitor; in vitro: NS6180 inhibited cloned human KCa3.1 channels (IC50 = 9 nM) via T250 and V275, the same amino acid residues conferring sensitivity to triarylmethanes such as like TRAM-34. MedChem Express HY-15707
      Potassium Channel MedChem Express HY-15707
      Potassium Channels Tocris Bioscience 4864
      Potent KCa3.1 channel blocker Tocris Bioscience 4864
      Potent KCa3.1 channel blocker (IC50 values are 9, 14 and 15 nM for rat, human and mouse erythrocyte KCa3.1 channels respectively). Exhibits ~ 50% inhibition of KCa1.1, KV1.3, and KV11.1 channels, nora drenaline and dopamine transporters, L-type Ca2+ channels and melatonin receptors at a concentration of 10 ?M. Potently inhibits IL-2 and IFN-? production in rat lymphocytes (IC50 ~ 50 nM); reduces DB NS-induced experimental colitis in rats. Tocris Bioscience 4864
      Potent KCa3.1 channel blocker (IC50 values are 9, 14 and 15 nM for rat, human and mouse erythrocyte KCa3.1 channels respectively). Exhibits ~ 50% inhibition of KCa1.1, KV1.3, and KV11.1 channels, noradrenaline and dopamine transporters, L-type Ca2+ channels and melatonin receptors at a concentration of 10 ?M. Potently inhibits IL-2 and IFN-? production in rat lymphocytes (IC50 ~ 50 nM); reduces DBNS-induced experimental colitis in rats. Tocris Bioscience 4864
      Potent KCa3.1 channel blocker (IC50 values are 9, 14 and 15 nM for rat, human and mouse erythrocyte KCa3.1 channels respectively). Exhibits ~ 50% inhibition of KCa1.1, KV1.3, and KV11.1 channels, noradrenaline and dopamine transporters, L-type Ca2+ channels and melatonin receptors at a concentration of 10 muM. Potently inhibits IL-2 and IFN-gamma production in rat lymphocytes (IC50 ~ 50 nM); reduces DBNS-induced experimental colitis in rats. Tocris Bioscience 4864

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

Density: 1.4±0.1 g/cm3
Boiling Point: 476.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.2±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1918.79
ACD/KOC (pH 5.5): 7790.88
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1918.81
ACD/KOC (pH 7.4): 7790.97
Polar Surface Area: 46 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 235.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-008  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  7.618
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.914E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -7.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2833
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9175  (months      )
   Biowin4 (Primary Survey Model) :   3.3123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0412
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6226
 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):  0.000385 Pa (2.89E-006 mm Hg)
  Log Koa (Koawin est  ): 11.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00779 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6522 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.929E+004
      Log Koc:  4.467 

 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 = 2.068 (BCF = 116.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+006  hours   (5.107E+004 days)
    Half-Life from Model Lake : 1.337E+007  hours   (5.571E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00549         14.5         1000       
   Water     9.13            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.986           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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