ChemSpider 2D Image | PG 01 | C28H29N3O2

PG 01

  • Molecular FormulaC28H29N3O2
  • Average mass439.549 Da
  • Monoisotopic mass439.225983 Da
  • ChemSpider ID3882959

More details:

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

1H-Indole-3-acetamide, N-methyl-N-[2-[[4-(1-methylethyl)phenyl]amino]-2-oxo-1-phenylethyl]- [ACD/Index Name]
2-(1H-Indol-3-yl)-N-{2-[(4-isopropylphenyl)amino]-2-oxo-1-phenylethyl}-N-methylacetamid [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-{2-[(4-isopropylphenyl)amino]-2-oxo-1-phenylethyl}-N-methylacetamide [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-{2-[(4-isopropylphényl)amino]-2-oxo-1-phényléthyl}-N-méthylacétamide [French] [ACD/IUPAC Name]
2-[(2-1H-indol-3-yl-acetyl)-methylamino]-N-(4-isopropylphenyl)-2-phenylacetamide
853138-65-5 [RN]
MFCD03449821
N-Methyl-N-[2-[[4-(1-methylethyl)phenyl]amino]-2-oxo-1-phenylethyl]-1H-indole-3-acetamide
PG 01
PG-01
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CFTR Tocris Bioscience 3943
      CFTR mutants potentiator Tocris Bioscience 3943
      CFTR potentiator; corrects F508del-CFTR conductance defect Tocris Bioscience 3943
      Chloride Channels Tocris Bioscience 3943
      Cystic fibrosis transmembrane conductance regulator (CFTR) potentiator. Corrects gating defects of CFTR mutants such as ?F508 (Ka = 0.3 ?M), E193K and G970R (Kd values are 0.22 ?M and 0.45 ?M respecti vely). Increases ?F508-CFTR Cl- currents in the presence of forskolin; displays no effect on Ca2+-activated Cl- current. Tocris Bioscience 3943
      Cystic fibrosis transmembrane conductance regulator (CFTR) potentiator. Corrects gating defects of CFTR mutants such as ?F508 (Ka = 0.3 ?M), E193K and G970R (Kd values are 0.22 ?M and 0.45 ?M respectively). Increases ?F508-CFTR Cl- currents in the presence of forskolin; displays no effect on Ca2+-activated Cl- current. Tocris Bioscience 3943
      Cystic fibrosis transmembrane conductance regulator (CFTR) potentiator. Corrects gating defects of CFTR mutants such as DeltaF508 (Ka = 0.3 muM), E193K and G970R (Kd values are 0.22 muM and 0.45 muM respectively). Increases DeltaF508-CFTR Cl- currents in the presence of forskolin; displays no effect on Ca2+-activated Cl- current. Tocris Bioscience 3943
      Ion Channels Tocris Bioscience 3943

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

Density: 1.2±0.1 g/cm3
Boiling Point: 704.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 379.9±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 133.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1807.87
ACD/KOC (pH 5.5): 7465.77
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1807.89
ACD/KOC (pH 7.4): 7465.87
Polar Surface Area: 65 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 361.1±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.04307
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -13.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1960
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9917  (months      )
   Biowin4 (Primary Survey Model) :   3.4922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3012
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8263
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 19.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  4.94E+006 
   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 = 244.0658 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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    :  2.81E+006
      Log Koc:  6.449 

 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 = 3.452 (BCF = 2831)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.119E+012  hours   (1.716E+011 days)
    Half-Life from Model Lake : 4.494E+013  hours   (1.872E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00149         1.05         1000       
   Water     4.65            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.1            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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