ChemSpider 2D Image | GSK-3 Inhibitor X | C18H12BrN3O3

GSK-3 Inhibitor X

  • Molecular FormulaC18H12BrN3O3
  • Average mass398.210 Da
  • Monoisotopic mass397.006195 Da
  • ChemSpider ID5021286

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-[3-(Acetoxyamino)-2H-indol-2-yliden]-6-brom-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-[3-(Acetoxyamino)-2H-indol-2-ylidene]-6-bromo-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-[3-(Acétoxyamino)-2H-indol-2-ylidène]-6-bromo-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 3-[3-[(acetyloxy)amino]-2H-indol-2-ylidene]-6-bromo-1,3-dihydro-, (3Z)- [ACD/Index Name]
GSK-3 Inhibitor X
(E)-3-(3-(acetoxyamino)-2H-indol-2-ylidene)-6-bromoindolin-2-one
[2-(6-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene)-2H-indol-3-yl]amino acetate
667463-85-6 [RN]
BIO-acetoxime

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.741
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.30
ACD/KOC (pH 5.5): 582.95
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.31
ACD/KOC (pH 7.4): 583.14
Polar Surface Area: 80 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 235.1±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-009 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):  19.07
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2713.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -12.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7219
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2054
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0331
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  630 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.9041 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.749 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.908400 E-17 cm3/molecule-sec
      Half-Life =     0.601 Days (at 7E11 mol/cm3)
      Half-Life =     14.412 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.544E+004
      Log Koc:  4.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.911E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.495  years  
  Kb Half-Life at pH 7:     114.945  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.299 (BCF = 19.9)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.075E+011  hours   (1.281E+010 days)
    Half-Life from Model Lake : 3.354E+012  hours   (1.398E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       3.3e-005        0.84         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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