ChemSpider 2D Image | MK6-83 | C16H20N2O2S2

MK6-83

  • Molecular FormulaC16H20N2O2S2
  • Average mass336.472 Da
  • Monoisotopic mass336.096619 Da
  • ChemSpider ID17030252

More details:

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

1062271-24-2 [RN]
2-Thiophenesulfonamide, 5-methyl-N-[2-(1-piperidinyl)phenyl]- [ACD/Index Name]
5-Methyl-N-[2-(1-piperidinyl)phenyl]-2-thiophenesulfonamide [ACD/IUPAC Name]
5-Méthyl-N-[2-(1-pipéridinyl)phényl]-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
5-Methyl-N-[2-(1-piperidinyl)phenyl]-2-thiophensulfonamid [German] [ACD/IUPAC Name]
MK6-83
[1062271-24-2] [RN]
5-?methyl-?N-?[2-?(1-?piperidinyl)?phenyl]?-2-?Thiophenesulfonamide?
5-methyl-N-(2-piperidin-1-ylphenyl)thiophene-2-sulfonamide
5-METHYL-N-[2-(PIPERIDIN-1-YL)PHENYL]THIOPHENE-2-SULFONAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ion Channels Tocris Bioscience 5547
      Transient Receptor Potential Channels Tocris Bioscience 5547
      TRPML Tocris Bioscience 5547
      TRPML channel activator Tocris Bioscience 5547
      TRPML channel activator (EC50 = 110 nM). Also activates F408? and F465L TRPML mutants (EC50 values are 0.1 and 1.23 ?M respectively). Restores endolysosomal trafficking and zinc homeostasis in lysosom es of mucolipidosis type IV (MLIV) mutant fibroblasts. Tocris Bioscience 5547
      TRPML channel activator (EC50 = 110 nM). Also activates F408? and F465L TRPML mutants (EC50 values are 0.1 and 1.23 ?M respectively). Restores endolysosomal trafficking and zinc homeostasis in lysosomes of mucolipidosis type IV (MLIV) mutant fibroblasts. Tocris Bioscience 5547
      TRPML channel activator (EC50 = 110 nM). Also activates F408Delta and F465L TRPML mutants (EC50 values are 0.1 and 1.23 muM respectively). Restores endolysosomal trafficking and zinc homeostasis in lysosomes of mucolipidosis type IV (MLIV) mutant fibroblasts. Tocris Bioscience 5547

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

Density: 1.3±0.1 g/cm3
Boiling Point: 502.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.8±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 234.06
ACD/KOC (pH 5.5): 1593.83
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 272.22
ACD/KOC (pH 7.4): 1853.62
Polar Surface Area: 86 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 256.6±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.9952
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.942E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -7.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4368
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1260  (months      )
   Biowin4 (Primary Survey Model) :   3.0058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1843
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7832
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.7432 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.057E+004
      Log Koc:  4.313 

 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 = 2.794 (BCF = 622.8)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.69E+005  hours   (1.954E+004 days)
    Half-Life from Model Lake : 5.116E+006  hours   (2.132E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0212          1.14         1000       
   Water     10.6            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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