ChemSpider 2D Image | GSK137647A | C16H19NO3S

GSK137647A

  • Molecular FormulaC16H19NO3S
  • Average mass305.392 Da
  • Monoisotopic mass305.108551 Da
  • ChemSpider ID650481

More details:

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

349085-82-1 [RN]
4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide
4-methoxy-N-(2,4,6-trimethylphenyl)-benzenesulfonamide
Benzenesulfonamide, 4-methoxy-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
GSK137647A
MFCD02007969 [MDL number]
N-Mesityl-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-Mésityl-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-Mesityl-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
[349085-82-1] [RN]
More...

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

AJ-292/14925630 [DBID]
BIM-0012523.P001 [DBID]
CBMicro_012617 [DBID]
CCRIS 4693 [DBID]
EU-0076636 [DBID]
ZINC00184126 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H57808
      36/37/38 Alfa Aesar H57808
      H315-H319-H335 Alfa Aesar H57808
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H57808
      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 5257
      Warning Alfa Aesar H57808

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5257
      Free Fatty Acid Receptors Tocris Bioscience 5257
      GPCR/G protein; MedChem Express HY-19995
      GPR120 MedChem Express HY-19995
      Potent and selective FFA4 (GPR120) agonist Tocris Bioscience 5257
      Potent and selective FFA4 (GPR120) agonist (pEC50 values are 6.3, 6.2 and 6.1 at the human, mouse and rat receptor, respectively). Exhibits ?100-fold selectivity against a panel of 61 targets includin g FFA1, FFA2 and FFA3. Enhances glucose-stimulated insulin secretion in MIN6 cells. Induces intracellular calcium accumulation in U2OS cells; this activity is inhibited by AH 7614 (Cat. No. 5256). Tocris Bioscience 5257
      Potent and selective FFA4 (GPR120) agonist (pEC50 values are 6.3, 6.2 and 6.1 at the human, mouse and rat receptor, respectively). Exhibits ?100-fold selectivity against a panel of 61 targets including FFA1, FFA2 and FFA3. Enhances glucose-stimulated insulin secretion in MIN6 cells. Induces intracellular calcium accumulation in U2OS cells; this activity is inhibited by AH 7614 (Cat. No. 5256). Tocris Bioscience 5257
      Potent and selective FFA4 (GPR120) agonist (pEC50 values are 6.3, 6.2 and 6.1 at the human, mouse and rat receptor, respectively). Exhibits greater than or equal to100-fold selectivity against a panel of 61 targets including FFA1, FFA2 and FFA3. Enhances glucose-stimulated insulin secretion in MIN6 cells. Induces intracellular calcium accumulation in U2OS cells; this activity is inhibited by AH 7614 (Cat. No. 5256). Tocris Bioscience 5257

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.7±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 84.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 509.16
ACD/KOC (pH 5.5): 3014.02
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 501.95
ACD/KOC (pH 7.4): 2971.35
Polar Surface Area: 64 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 251.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  2.18
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.415E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -6.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8981
   Biowin2 (Non-Linear Model)     :   0.9341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2416  (months      )
   Biowin4 (Primary Survey Model) :   3.2787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1729
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7534
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  0.00726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6706 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3392
      Log Koc:  3.530 

 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 = 2.653 (BCF = 450.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.531E+004  hours   (2304 days)
    Half-Life from Model Lake : 6.035E+005  hours   (2.515E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0575          4.1          1000       
   Water     10.4            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  7.24            1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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