ChemSpider 2D Image | D-64131 | C16H13NO2

D-64131

  • Molecular FormulaC16H13NO2
  • Average mass251.280 Da
  • Monoisotopic mass251.094635 Da
  • ChemSpider ID3143621

More details:

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

(5-Methoxy-1H-indol-2-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(5-Methoxy-1H-indol-2-yl)(phenyl)methanone [ACD/IUPAC Name]
(5-Méthoxy-1H-indol-2-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
(5-methoxy-1H-indol-2-yl)-phenylmethanone
2-BENZOYL-5-METHOXY-1H-INDOLE
74588-78-6 [RN]
D-64131
Methanone, (5-methoxy-1H-indol-2-yl)phenyl- [ACD/Index Name]
(5-methoxy-1H-indol-2-yl)phenyl-methanone
(5-Methoxy-1H-indol-2-yl)phenylmethanone
More...

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

NCGC00025243-01 [DBID]
Tocris-1643 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Microtubule Associated inhibitor TargetMol T1753

    • Bio Activity:

      Cell Biology Tocris Bioscience 1643
      Cell Cycle/Checkpoint TargetMol T1753
      Cell Cycle/DNA Damage MedChem Express HY-15482
      Cell Cycle/DNA Damage; MedChem Express HY-15482
      Cytoskeleton and Motor Proteins Tocris Bioscience 1643
      D-64131 is a novel inhibitor of Tubulin polymerization that competitively binds with [(3)H]colchicine to ??-Tubulin. MedChem Express HY-15482
      Microtubule/Tubulin MedChem Express HY-15482
      Microtubules Tocris Bioscience 1643
      Novel inhibitor of tubulin polymerization; cytotoxic and inhibits tumor cell proliferation in vitro (IC50 = 74 nM). Prevents growth of tumor models in mice following oral administration in vivo. Tocris Bioscience 1643
      tubulin polymerization TargetMol T1753
      Tubulin polymerization inhibitor. Antitumor in vivo Tocris Bioscience 1643

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

Density: 1.2±0.1 g/cm3
Boiling Point: 455.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.1±23.2 °C
Index of Refraction: 1.657
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.98
ACD/KOC (pH 5.5): 1391.78
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.98
ACD/KOC (pH 7.4): 1391.78
Polar Surface Area: 42 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 204.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 4.4E-006 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):  36.08
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8947
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3519
   Biowin6 (MITI Non-Linear Model):   0.1867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0981
 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):  0.000587 Pa (4.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00511 
       Octanol/air (Koa) model:  0.619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6071 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4618
      Log Koc:  3.664 

 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 = 0.993 (BCF = 9.843)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.911E+007  hours   (2.046E+006 days)
    Half-Life from Model Lake : 5.357E+008  hours   (2.232E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000173        1.27         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.531           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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