ChemSpider 2D Image | NSC 66811 | C23H20N2O

NSC 66811

  • Molecular FormulaC23H20N2O
  • Average mass340.418 Da
  • Monoisotopic mass340.157562 Da
  • ChemSpider ID218002

More details:

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

2-methyl-7-[phenyl(phenylamino)methyl]quinolin-8-ol
6964-62-1 [RN]
7-(anilino(phenyl)methyl)-2-methyl-8-quinolinol
7-[Anilino(phenyl)methyl]-2-methyl-8-chinolinol [German] [ACD/IUPAC Name]
7-[Anilino(phényl)méthyl]-2-méthyl-8-quinoléinol [French] [ACD/IUPAC Name]
7-[Anilino(phenyl)methyl]-2-methyl-8-quinolinol [ACD/IUPAC Name]
7-[Anilino(phenyl)methyl]-2-methylquinolin-8-ol
8-Hydroxy-2-methyl-7-[phenyl(phenylamino)methyl]quinoline
8-Quinolinol, 2-methyl-7-[phenyl(phenylamino)methyl]- [ACD/Index Name]
NSC 66811
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC66811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 2936
      Ligases Tocris Bioscience 2936
      MDM2 antagonist. Disrupts MDM2-p53 interaction Tocris Bioscience 2936
      Potent MDM2 inhibitor (Ki = 120 nM) which disrupts MDM2-p53 interaction and activates p53 function. Induces p21, p53 and MDM2 accumulation in human colon cancer cells in vitro. Tocris Bioscience 2936
      Ubiquitin E3 Ligases Tocris Bioscience 2936

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 274.0±28.7 °C
Index of Refraction: 1.708
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 58.00
ACD/KOC (pH 5.5): 213.21
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 59.79
ACD/KOC (pH 7.4): 219.80
Polar Surface Area: 45 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 275.5±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  1.821
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.617E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -13.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.7944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2473
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5994
 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):  3.72E-007 Pa (2.79E-009 mm Hg)
  Log Koa (Koawin est  ): 18.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06 
       Octanol/air (Koa) model:  1.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.8776 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.061E+006
      Log Koc:  6.486 

 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 = 3.059 (BCF = 1146)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.701E+012  hours   (1.125E+011 days)
    Half-Life from Model Lake : 2.946E+013  hours   (1.228E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       1.13e-006       1.38         1000       
   Water     8.69            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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