ChemSpider 2D Image | GSK Compound 34 | C22H20FN3O4

GSK Compound 34

  • Molecular FormulaC22H20FN3O4
  • Average mass409.410 Da
  • Monoisotopic mass409.143799 Da
  • ChemSpider ID9735342

More details:

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

1H-Pyrrole-2,5-dione, 3-[3-[(2,3-dihydroxypropyl)amino]phenyl]-4-(5-fluoro-1-methyl-1H-indol-3-yl)- [ACD/Index Name]
3-(3-((2,3-Dihydroxypropyl)amino)phenyl)-4-(5-fluoro-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
3-{3-[(2,3-Dihydroxypropyl)amino]phenyl}-4-(5-fluor-1-methyl-1H-indol-3-yl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-{3-[(2,3-Dihydroxypropyl)amino]phenyl}-4-(5-fluoro-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-{3-[(2,3-Dihydroxypropyl)amino]phényl}-4-(5-fluoro-1-méthyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
396091-16-0 [RN]
GSK Compound 34
3-[3-(2,3-dihydroxypropylamino)phenyl]-4-(5-fluoro-1-methylindol-3-yl)pyrrole-2,5-dione
MFCD19707638

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 754.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.3±3.0 kJ/mol
    Flash Point: 410.0±32.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 106.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 2.85
    ACD/KOC (pH 5.5): 73.19
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.79
    ACD/KOC (pH 7.4): 46.04
    Polar Surface Area: 104 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 283.8±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-022  (Modified Grain method)
    Subcooled liquid VP: 9.91E-019 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):  33.43
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.897E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -20.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1736
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0725  (months      )
   Biowin4 (Primary Survey Model) :   3.4210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2096
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1331
 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):  1.32E-016 Pa (9.91E-019 mm Hg)
  Log Koa (Koawin est  ): 22.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+010 
       Octanol/air (Koa) model:  1.07E+010 
   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 = 178.6172 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  512.3
      Log Koc:  2.710 

 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 = 0.366 (BCF = 2.324)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+019  hours   (5.196E+017 days)
    Half-Life from Model Lake :  1.36E+020  hours   (5.668E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00136         0.62         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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