ChemSpider 2D Image | SecinH3 | C24H20N4O4S

SecinH3

  • Molecular FormulaC24H20N4O4S
  • Average mass460.505 Da
  • Monoisotopic mass460.120514 Da
  • ChemSpider ID886040

More details:

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

853625-60-2 [RN]
Acetamide, N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)- [ACD/Index Name]
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)acetamide
N-{4-[5-(1,3-Benzodioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl]phenyl}-2-(phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-{4-[5-(1,3-Benzodioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl]phenyl}-2-(phenylsulfanyl)acetamide [ACD/IUPAC Name]
N-{4-[5-(1,3-Benzodioxol-5-yl)-3-méthoxy-1H-1,2,4-triazol-1-yl]phényl}-2-(phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
N-{4-[5-(2H-1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl}-2-(phenylsulfanyl)acetamide
N-{4-[5-(2H-1,3-benzodioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl]phenyl}-2-(phenylsulfanyl)acetamide
SecinH3
[853625-60-2] [RN]
More...
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 2849
      Soluble to 100 mM in DMSO and to 10 mM in ethanol with gentle warming Tocris Bioscience 2849
  • Miscellaneous

    • Bio Activity:

      Cell Biology Tocris Bioscience 2849
      G Proteins (Small) Tocris Bioscience 2849
      Sec7-specific GEF inhibitor (cytohesins) Tocris Bioscience 2849
      Sec7-specific GEF inhibitor that displays selectivity for small GEFs of the cytohesin family (IC50 values are 2.4, 5.4, 5.4, 5.6, 5.6, 65 and > 100 ?M for hCyh2, hCyh1, mCyh3, hCyh3, drosophila steppk e, yGea2-S7 and hEFA6-S7 respectively). Inhibits insulin signaling via inhibition of insulin receptor substrate protein (IRS) phosphorylation. Tocris Bioscience 2849
      Sec7-specific GEF inhibitor that displays selectivity for small GEFs of the cytohesin family (IC50 values are 2.4, 5.4, 5.4, 5.6, 5.6, 65 and > 100 ?M for hCyh2, hCyh1, mCyh3, hCyh3, drosophila steppke, yGea2-S7 and hEFA6-S7 respectively). Inhibits insulin signaling via inhibition of insulin receptor substrate protein (IRS) phosphorylation. Tocris Bioscience 2849
      Sec7-specific GEF inhibitor that displays selectivity for small GEFs of the cytohesin family (IC50 values are 2.4, 5.4, 5.4, 5.6, 5.6, 65 and > 100 muM for hCyh2, hCyh1, mCyh3, hCyh3, drosophila steppke, yGea2-S7 and hEFA6-S7 respectively). Inhibits insulin signaling via inhibition of insulin receptor substrate protein (IRS) phosphorylation. Tocris Bioscience 2849
      Signal Transduction Tocris Bioscience 2849

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 126.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 844.20
ACD/KOC (pH 5.5): 4328.27
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 844.46
ACD/KOC (pH 7.4): 4329.58
Polar Surface Area: 113 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 331.3±7.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-015  (Modified Grain method)
    Subcooled liquid VP: 1.35E-012 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):  1.99
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.06 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.689E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -18.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3037
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0738  (months      )
   Biowin4 (Primary Survey Model) :   3.4513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1710
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1031
 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):  1.8E-010 Pa (1.35E-012 mm Hg)
  Log Koa (Koawin est  ): 22.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+004 
       Octanol/air (Koa) model:  2.48E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.6101 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.533 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.8E+004
      Log Koc:  4.255 

 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 = 1.832 (BCF = 67.86)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.662E+017  hours   (1.109E+016 days)
    Half-Life from Model Lake : 2.904E+018  hours   (1.21E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.23e-008       0.593        1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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