ChemSpider 2D Image | EMPA | C23H26N4O4S

EMPA

  • Molecular FormulaC23H26N4O4S
  • Average mass454.542 Da
  • Monoisotopic mass454.167480 Da
  • ChemSpider ID8156996

More details:

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

680590-49-2 [RN]
Acetamide, N-ethyl-2-[(6-methoxy-3-pyridinyl)[(2-methylphenyl)sulfonyl]amino]-N-(3-pyridinylmethyl)- [ACD/Index Name]
EMPA
N-Ethyl-2-[(6-methoxy-3-pyridinyl)[(2-methylphenyl)sulfonyl]amino]-N-(3-pyridinylmethyl)acetamide
N-ethyl-2-[N-(6-methoxypyridin-3-yl)-2-methylbenzenesulfonamido]-N-[(pyridin-3-yl)methyl]acetamide
N-Ethyl-N2-(6-methoxy-3-pyridinyl)-N2-[(2-methylphenyl)sulfonyl]-N-(3-pyridinylmethyl)glycinamid [German] [ACD/IUPAC Name]
N-Ethyl-N2-(6-methoxy-3-pyridinyl)-N2-[(2-methylphenyl)sulfonyl]-N-(3-pyridinylmethyl)glycinamide [ACD/IUPAC Name]
N-Éthyl-N2-(6-méthoxy-3-pyridinyl)-N2-[(2-méthylphényl)sulfonyl]-N-(3-pyridinylméthyl)glycinamide [French] [ACD/IUPAC Name]
58544-20-0 [RN]
N-ethyl-2-(N-(6-methoxypyridin-3-yl)-2-methylphenylsulfonamido)-N-(pyridin-3-ylmethyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 4558
      Soluble to 100 mM in DMSO and to 50 mM in ethanol Tocris Bioscience 4558
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4558
      Highly potent and selective OX2 antagonist; brain penetrant Tocris Bioscience 4558
      Highly potent, selective OX2 receptor antagonist (IC50 values are 2.3 nM and 1900 nM for OX2 and OX1 respectively). Displays negligible or no inhibition of a panel of 80 receptors. Blocks orexin-B- an d orexin-A-invoked calcium mobilization in hOX2-expressing CHO cells (IC50 values are 7.9 nM and 8.8 nM respectively); reverses orexin-B-induced hyperlocomotion in mice. Brain penetrant. Tocris Bioscience 4558
      Highly potent, selective OX2 receptor antagonist (IC50 values are 2.3 nM and 1900 nM for OX2 and OX1 respectively). Displays negligible or no inhibition of a panel of 80 receptors. Blocks orexin-B- and orexin-A-invoked calcium mobilization in hOX2-expressing CHO cells (IC50 values are 7.9 nM and 8.8 nM respectively); reverses orexin-B-induced hyperlocomotion in mice. Brain penetrant. Tocris Bioscience 4558
      Orexin Receptors Tocris Bioscience 4558
      Peptide Receptors Tocris Bioscience 4558

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.4±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.14
ACD/KOC (pH 5.5): 215.21
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.16
ACD/KOC (pH 7.4): 232.03
Polar Surface Area: 101 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 354.9±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 4.52E-011 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):  120.7
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.500E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -15.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6187
   Biowin2 (Non-Linear Model)     :   0.2305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5792  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2095
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1924
 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):  6.03E-009 Pa (4.52E-011 mm Hg)
  Log Koa (Koawin est  ): 18.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  498 
       Octanol/air (Koa) model:  4.65E+005 
   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 =  34.4486 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.939E+005
      Log Koc:  5.288 

 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 = 1.431 (BCF = 26.95)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+014  hours   (6.826E+012 days)
    Half-Life from Model Lake : 1.787E+015  hours   (7.446E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       6.5e-007        7.45         1000       
   Water     8.74            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  0.141           3.89e+004    0          
     Persistence Time: 5.73e+003 hr

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