ChemSpider 2D Image | PD 407824 | C20H12N2O3

PD 407824

  • Molecular FormulaC20H12N2O3
  • Average mass328.321 Da
  • Monoisotopic mass328.084778 Da
  • ChemSpider ID3572034

More details:

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

622864-54-4 [RN]
9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE
9-Hydroxy-4-phenylpyrrolo[3,4-c]carbazol-1,3(2H,6H)-dion [German] [ACD/IUPAC Name]
9-Hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione [ACD/IUPAC Name]
9-Hydroxy-4-phénylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione [French] [ACD/IUPAC Name]
MFCD09753286
PD 407824
PD0407824
PD-407824
Pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione, 9-hydroxy-4-phenyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

824 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 2694

    • Bio Activity:

      Checkpoint Kinases Tocris Bioscience 2694
      Enzymes Tocris Bioscience 2694
      Kinases Tocris Bioscience 2694
      Selective inhibitor of checkpoint kinases Chk1 and Wee1 (IC50 values are 47 and 97 nM respectively). Displays selectivity over a range of other protein kinases; IC50 values are 3.4, 3.75, > 5, > 50, > 50 and > 50 ?M for PKC, CDK4, other CDKs, c-Src, PDGFR and FGFR respectively. Tocris Bioscience 2694
      Selective inhibitor of checkpoint kinases Chk1 and Wee1 (IC50 values are 47 and 97 nM respectively). Displays selectivity over a range of other protein kinases; IC50 values are 3.4, 3.75, > 5, > 50, > 50 and > 50 muM for PKC, CDK4, other CDKs, c-Src, PDGFR and FGFR respectively. Tocris Bioscience 2694
      Selective inhibitor of checkpoint kinases Chk1 and Wee1 (IC50 values are 47 and 97 nM respectively). Displays selectivity over a range of other protein kinases; IC50 values are 3.4, 3.75, > 5, > 50, > 50 and > 50 ?M for PKC, CDK4, other CDKs, c-Src, PDGFR and FGFR respectively. Tocris Bioscience 2694
      Selective inhibitor of Chk1 and Wee1 Tocris Bioscience 2694

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.811
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.78
ACD/KOC (pH 5.5): 1603.11
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 205.69
ACD/KOC (pH 7.4): 1564.40
Polar Surface Area: 82 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 217.8±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-018  (Modified Grain method)
    Subcooled liquid VP: 3.68E-015 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):  1.35
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.232E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -16.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8351
   Biowin2 (Non-Linear Model)     :   0.7416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2761
 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):  4.91E-013 Pa (3.68E-015 mm Hg)
  Log Koa (Koawin est  ): 20.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+006 
       Octanol/air (Koa) model:  3.03E+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 =  67.7614 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.717E+004
      Log Koc:  4.674 

 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 = 2.241 (BCF = 174.2)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.098E+014  hours   (3.374E+013 days)
    Half-Life from Model Lake : 8.835E+015  hours   (3.681E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.00538         3.79         1000       
   Water     11.4            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.76            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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