ChemSpider 2D Image | mn-64 | C18H16O2

mn-64

  • Molecular FormulaC18H16O2
  • Average mass264.318 Da
  • Monoisotopic mass264.115021 Da
  • ChemSpider ID2081141

More details:






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

2-(4-Isopropylphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(4-Isopropylphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
2-(4-Isopropylphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-[4-(1-methylethyl)phenyl]-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
4'-Isopropylflavone
92831-11-3 [RN]
MFCD00829158
mn-64
[92831-11-3]
More...

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

CCRIS 4693 [DBID]
ZINC00135411 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-19351
      Cell Cycle/DNA Damage; MedChem Express HY-19351
      Enzymes Tocris Bioscience 5084
      MN-64 is a inhibitor of tankyrases, showed 6 nM potency against tankyrase 1, isoenzyme selectivity, and Wnt signaling inhibition.; IC50 value: 6 nM [1]; Target: Tankyrase 1; In vitro: In the HEK293 cells, MN-64 was effective Wnt/?- catenin inhibitors at 1 ?M, and inhibited STF luciferase activity at 200 nM [1].; In vivo: MedChem Express HY-19351
      PARP MedChem Express HY-19351
      Polymerases Tocris Bioscience 5084
      Potent and selective tankyrase (TNKS) inhibitor (IC50 values are 6 and 72 nM for TNKS1 and TNKS2 respectively). Has no significant effect on PARP-1 or PARP-2 (IC50 >19 ?M). Inhibits WNT/?-catenin sign aling-dependent Super-TopFlash (STF) luciferase activity. Tocris Bioscience 5084
      Potent and selective tankyrase (TNKS) inhibitor (IC50 values are 6 and 72 nM for TNKS1 and TNKS2 respectively). Has no significant effect on PARP-1 or PARP-2 (IC50 >19 ?M). Inhibits WNT/?-catenin signaling-dependent Super-TopFlash (STF) luciferase activity. Tocris Bioscience 5084
      Potent and selective tankyrase (TNKS) inhibitor (IC50 values are 6 and 72 nM for TNKS1 and TNKS2 respectively). Has no significant effect on PARP-1 or PARP-2 (IC50 >19 muM). Inhibits WNT/beta-catenin signaling-dependent Super-TopFlash (STF) luciferase activity. Tocris Bioscience 5084
      Potent and selective tankyrase inhibitor Tocris Bioscience 5084
      Tankyrase Tocris Bioscience 5084

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 168.0±21.4 °C
Index of Refraction: 1.599
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1042.52
ACD/KOC (pH 5.5): 5034.38
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1042.52
ACD/KOC (pH 7.4): 5034.38
Polar Surface Area: 26 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 229.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.65E-005 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):  1.134
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16546 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.803E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -5.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.8358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3017
   Biowin6 (MITI Non-Linear Model):   0.1600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4553
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.0078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6416 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7287
      Log Koc:  3.863 

 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 = 2.282 (BCF = 191.6)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+004  hours   (565.1 days)
    Half-Life from Model Lake : 1.481E+005  hours   (6170 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0495          1.66         1000       
   Water     11.6            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  24.4            8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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