ChemSpider 2D Image | DAPH 2 | C20H13F2N3O2

DAPH 2

  • Molecular FormulaC20H13F2N3O2
  • Average mass365.333 Da
  • Monoisotopic mass365.097595 Da
  • ChemSpider ID5143302

More details:






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

145915-60-2 [RN]
1H-Isoindole-1,3(2H)-dione, 5,6-bis[(4-fluorophenyl)amino]- [ACD/Index Name]
4,5-bis(4-fluoroanilino)phthalimide
5,6-BIS[(4-FLUOROPHENYL)AMINO]-1H-ISOINDOLE-1,3(2H)-DIONE [ACD/IUPAC Name]
5,6-Bis[(4-fluorophényl)amino]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
5,6-Bis[(4-fluorophenyl)amino]-2H-isoindole-1,3-dione
5,6-Bis[(4-fluorphenyl)amino]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
CGP53353
DAPH 2
MFCD00938569
More...

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

CGP-53353 [DBID]
C7866_SIGMA [DBID]
MolMap_000016 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzymes Tocris Bioscience 2442
      Kinases Tocris Bioscience 2442
      Protein Kinase C Tocris Bioscience 2442
      Selective inhibitor of PKC?II Tocris Bioscience 2442
      Selective inhibitor of PKC?II (IC50 values are 0.41 and 3.8 ?M for PKC?II and PKC?I respectively). Also inhibits prionogenic Sup35 fibrillization (IC50 ~ 3.4 ?M) and inhibits de novo A?42 assembly in vitro. Tocris Bioscience 2442
      Selective inhibitor of PKC?II (IC50 values are 0.41 and 3.8 ?M for PKC?II and PKC?I respectively). Also inhibits prionogenic Sup35 fibrillization (IC50 ~ 3.4 ?M) and inhibits de novo A?42 assembly in vitro. Tocris Bioscience 2442
      Selective inhibitor of PKCbetaII Tocris Bioscience 2442
      Selective inhibitor of PKCbetaII (IC50 values are 0.41 and 3.8 muM for PKCbetaII and PKCbetaI respectively). Also inhibits prionogenic Sup35 fibrillization (IC50 ~ 3.4 muM) and inhibits de novo Abeta42 assembly in vitro. Tocris Bioscience 2442

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.68
ACD/KOC (pH 5.5): 2451.96
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 365.56
ACD/KOC (pH 7.4): 2348.41
Polar Surface Area: 70 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 248.1±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  1.074
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.355E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -13.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5139
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5732
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6739
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 17.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  2.26E+005 
   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 = 196.6921 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.26E+004
      Log Koc:  4.354 

 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 = 2.607 (BCF = 404.9)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+012  hours   (8.814E+010 days)
    Half-Life from Model Lake : 2.308E+013  hours   (9.616E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000127        1.31         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.53            3.89e+004    0          
     Persistence Time: 8.31e+003 hr




                    

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