ChemSpider 2D Image | Bisindolylmaleimide VIII acetate | C24H22N4O2

Bisindolylmaleimide VIII acetate

  • Molecular FormulaC24H22N4O2
  • Average mass398.457 Da
  • Monoisotopic mass398.174286 Da
  • ChemSpider ID2310

More details:

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

125313-65-7 [RN]
138516-31-1 [RN]
1H-Pyrrole-2,5-dione, 3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)- [ACD/Index Name]
3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1-méthyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
Bisindolylmaleimide VIII acetate
127882-83-1 [RN]
1H-Pyrrole-2,5-dione, 3-(1-(3-aminopropyl)-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-
1H-Pyrrole-2,5-dione,3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-
More...

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

Ro-31-7549 [DBID]
Y6197FQK8I [DBID]
HSCI1_000320 [DBID]
Ro 31-7549 [DBID]
UNII:Y6197FQK8I [DBID]
UNII-Y6197FQK8I [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 693.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 372.9±31.5 °C
Index of Refraction: 1.713
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.90
Polar Surface Area: 82 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 292.9±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-018  (Modified Grain method)
    Subcooled liquid VP: 2.05E-014 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):  0.07179
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.719E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -17.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7117
   Biowin2 (Non-Linear Model)     :   0.1766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2092
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0575
 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):  2.73E-012 Pa (2.05E-014 mm Hg)
  Log Koa (Koawin est  ): 22.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+006 
       Octanol/air (Koa) model:  2.86E+009 
   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 = 253.3569 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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    :  4.345E+006
      Log Koc:  6.638 

 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 = 2.482 (BCF = 303.6)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.13E+016  hours   (1.721E+015 days)
    Half-Life from Model Lake : 4.505E+017  hours   (1.877E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.29e-005       0.525        1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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