ChemSpider 2D Image | Bisindolylmaleimide V | C21H15N3O2

Bisindolylmaleimide V

  • Molecular FormulaC21H15N3O2
  • Average mass341.363 Da
  • Monoisotopic mass341.116425 Da
  • ChemSpider ID2307

More details:

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

113963-68-1 [RN]
1H-Pyrrole-2,5-dione, 3,4-di-1H-indol-3-yl-1-methyl- [ACD/Index Name]
3,4-bis(1H-indol-3-yl)-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
3,4-Di(1H-indol-3-yl)-1-methyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3,4-Di(1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3,4-Di(1H-indol-3-yl)-1-méthyl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
Bisindolylmaleimide V
n-methylbis(indol-3-yl)maleimide
119139-23-0 [RN]
More...

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

bisindolylmaleimide v [ro 31-6045] [DBID]
bisindolylmaleimide v and Ro 31-6045 [DBID]
BR-15402 [DBID]
OR-4244 [DBID]
Ro 31-6045 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0138
      Enzymes/Kinase/PKC Hello Bio HB0138
      Selective PKC / S6K inhibitor Hello Bio HB0138
      Selective protein kinase C (PKC) inhibitor. Displays low affinity for muscarinic 1 receptor (K<sub>d</sub> = 100 &micro;M). Also mitogen-stimulated protein kinase p70<sup>s6k</sup>/p85<sup>s6k</sup> (S6K) inhibitor (IC<sub>50</sub> = 8.0 &micro;M). Displays cytoprotective effects Hello Bio HB0138

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

Density: 1.5±0.1 g/cm3
Boiling Point: 655.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.3±31.5 °C
Index of Refraction: 1.794
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.16
ACD/KOC (pH 5.5): 1135.39
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.16
ACD/KOC (pH 7.4): 1135.39
Polar Surface Area: 69 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 77.3±3.0 dyne/cm
Molar Volume: 235.3±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.348
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.769E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -16.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5850
   Biowin2 (Non-Linear Model)     :   0.1372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2208
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1978
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 20.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  4.38E+007 
   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 = 229.0326 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 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    :  4.082E+005
      Log Koc:  5.611 

 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 = 2.178 (BCF = 150.8)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+015  hours   (5.978E+013 days)
    Half-Life from Model Lake : 1.565E+016  hours   (6.521E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       6.2e-007        0.553        1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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