ChemSpider 2D Image | C-DIM5 | C24H20N2O

C-DIM5

  • Molecular FormulaC24H20N2O
  • Average mass352.428 Da
  • Monoisotopic mass352.157562 Da
  • ChemSpider ID9546521

More details:

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

1,1-bis(3'-Indolyl)-1-(p-methoxyphenyl)methane
1H-Indole, 3,3'-[(4-methoxyphenyl)methylene]bis- [ACD/Index Name]
3,3'-((4-Methoxyphenyl)methylene)bis(1H-indole)
3,3'-[(4-Methoxyphenyl)methylen]bis(1H-indol) [German] [ACD/IUPAC Name]
3,3'-[(4-Methoxyphenyl)methylene]bis(1H-indole) [ACD/IUPAC Name]
3,3'-[(4-Méthoxyphényl)méthylène]bis(1H-indole) [French] [ACD/IUPAC Name]
3,3'-[(4-Methoxyphenyl)methylene]bis-1H-indole
33985-68-1 [RN]
C-DIM5
DIM-C-PPHOCH3
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 6376
      Nur77 agonist Tocris Bioscience 6376
      Nur77 agonist. Induces apoptosis in cancer cell lines in vitro. Enhances long-term potentiation in hippocampal slices and long-term contextual fear memory in an in vivo mouse model. Tocris Bioscience 6376
      Other Nuclear Receptors Tocris Bioscience 6376

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 186.3±19.7 °C
Index of Refraction: 1.720
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12821.44
ACD/KOC (pH 5.5): 30342.37
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12821.44
ACD/KOC (pH 7.4): 30342.37
Polar Surface Area: 41 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 281.6±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-011  (Modified Grain method)
    Subcooled liquid VP: 5.17E-009 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):  0.002945
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.716E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -11.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7663
   Biowin2 (Non-Linear Model)     :   0.6962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0354
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4829
 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):  6.89E-007 Pa (5.17E-009 mm Hg)
  Log Koa (Koawin est  ): 17.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35 
       Octanol/air (Koa) model:  1.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.6470 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.195E+007
      Log Koc:  7.077 

 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 = 3.987 (BCF = 9703)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+010  hours   (7.387E+008 days)
    Half-Life from Model Lake : 1.934E+011  hours   (8.058E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       6.22e-005       1.12         1000       
   Water     3               900          1000       
   Soil      47.3            1.8e+003     1000       
   Sediment  49.7            8.1e+003     0          
     Persistence Time: 3.47e+003 hr

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