PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | DAPH | C20H15N3O2

DAPH

  • Molecular FormulaC20H15N3O2
  • Average mass329.352 Da
  • Monoisotopic mass329.116425 Da
  • ChemSpider ID1634

More details:






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

145915-58-8 [RN]
1H-Isoindole-1,3(2H)-dione, 5,6-bis(phenylamino)- [ACD/Index Name]
4,5-dianilinophthalimide
5,6-Bis(phenylamino)-1H-isoindole-1,3(2H)-dione
5,6-Dianilino-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
5,6-Dianilino-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
5,6-Dianilino-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
DAPH
MFCD00236442 [MDL number]
[145915-58-8]
More...

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

CGP 52411 [DBID]
Z13D008FZ2 [DBID]
8134396 [DBID]
Cgp-52411 [DBID]
D3943_SIGMA [DBID]
MT 500 | [DBID]
nchembio.65-comp5 [DBID]
UNII:Z13D008FZ2 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      Phthalimide substituted at the 4- and 5-positions by anilino groups. ChEBI CHEBI:53110, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53110
    • Bio Activity:

      EGFR Tocris Bioscience 3360
      EGFR inhibitor. Also inhibits A?42 fibril formation Tocris Bioscience 3360
      EGFR inhibitor. Also inhibits Abeta42 fibril formation Tocris Bioscience 3360
      Enzyme-Linked Receptors Tocris Bioscience 3360
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 3360
      Selective inhibitor of the epidermal growth factor receptor (EGFR) (IC50 = 0.3 ?M in vitro). Also inhibits and reverses the formation of A?42 fibers associated with Alzheimer's disease. Eliminates cal cium influx potential when coincubated with amyloid ?-peptide (1-42) (Cat.No. 1428); reduces neurotoxicity by blocking Ca2+ influx into neuronal cells. Tocris Bioscience 3360
      Selective inhibitor of the epidermal growth factor receptor (EGFR) (IC50 = 0.3 ?M in vitro). Also inhibits and reverses the formation of A?42 fibers associated with Alzheimer's disease. Eliminates calcium influx potential when coincubated with amyloid ?-peptide (1-42) (Cat.No. 1428); reduces neurotoxicity by blocking Ca2+ influx into neuronal cells. Tocris Bioscience 3360
      Selective inhibitor of the epidermal growth factor receptor (EGFR) (IC50 = 0.3 muM in vitro). Also inhibits and reverses the formation of Abeta42 fibers associated with Alzheimer's disease. Eliminates calcium influx potential when coincubated with amyloid beta-peptide (1-42) (Cat.No. 1428); reduces neurotoxicity by blocking Ca2+ influx into neuronal cells. Tocris Bioscience 3360

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
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: 3.00
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.64
ACD/KOC (pH 5.5): 1563.99
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 196.56
ACD/KOC (pH 7.4): 1509.56
Polar Surface Area: 70 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 239.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-014  (Modified Grain method)
    Subcooled liquid VP: 8.3E-012 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):  3.891
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -13.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3794
   Biowin2 (Non-Linear Model)     :   0.1319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2454  (months      )
   Biowin4 (Primary Survey Model) :   3.1656  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4845
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4283
 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):  1.11E-009 Pa (8.3E-012 mm Hg)
  Log Koa (Koawin est  ): 17.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+003 
       Octanol/air (Koa) model:  1.2E+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 = 205.5000 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  8614
      Log Koc:  3.935 

 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 = 2.299 (BCF = 198.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.731E+012  hours   (1.138E+011 days)
    Half-Life from Model Lake :  2.98E+013  hours   (1.242E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.000378        1.25         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.99            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement