ChemSpider 2D Image | SNAP 398299 | C27H24F3N3O2

SNAP 398299

  • Molecular FormulaC27H24F3N3O2
  • Average mass479.494 Da
  • Monoisotopic mass479.182068 Da
  • ChemSpider ID9873368

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-1-{3-[2-(1-Pyrrolidinyl)ethoxy]phenyl}-3-{[3-(trifluormethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3E)-1-{3-[2-(1-Pyrrolidinyl)ethoxy]phenyl}-3-{[3-(trifluoromethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3E)-1-{3-[2-(1-Pyrrolidinyl)éthoxy]phényl}-3-{[3-(trifluorométhyl)phényl]imino}-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3E)-1-{3-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3-{[3-(trifluoromethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-one
2H-Indol-2-one, 1,3-dihydro-1-[3-[2-(1-pyrrolidinyl)ethoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]imino]-, (3E)- [ACD/Index Name]
SNAP 398299
[903878-06-8] [RN]
1,3-dihydro-1-[3-(2-pyrrolidinylethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]imino]-2H-indol-2-one
1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
903878-06-8 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5426
      Galanin Receptors Tocris Bioscience 5426
      Peptide Receptors Tocris Bioscience 5426
      Potent and selective GAL3 antagonist Tocris Bioscience 5426
      Potent and selective GAL3 antagonist (Ki = 5 nM). Exhibits greater than 100-fold selectively for GAL3 over GAL1, GAL2, adrenergic alpha1a and dopamine D5 receptors. Anxiolytic- and antidepressant-like effects in vivo. Tocris Bioscience 5426

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.0±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 127.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 8.75
ACD/KOC (pH 5.5): 22.26
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 75.39
ACD/KOC (pH 7.4): 191.82
Polar Surface Area: 45 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 368.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 3.15E-010 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):  0.0838
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.960E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1356
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2594  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8761  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1489
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2019
 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):  4.2E-008 Pa (3.15E-010 mm Hg)
  Log Koa (Koawin est  ): 15.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.4 
       Octanol/air (Koa) model:  342 
   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 = 205.1561 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  1.01E+007
      Log Koc:  7.004 

 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 = 2.963 (BCF = 918.6)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+009  hours   (5.289E+007 days)
    Half-Life from Model Lake : 1.385E+010  hours   (5.77E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00429         1.25         1000       
   Water     3.97            4.32e+003    1000       
   Soil      84.8            8.64e+003    1000       
   Sediment  11.2            3.89e+004    0          
     Persistence Time: 7.01e+003 hr

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