ChemSpider 2D Image | (4Z)-2-Isopropyl-5-methyl-4-{[(2-methylbenzoyl)oxy]imino}-2,5-cyclohexadien-1-one | C18H19NO3

(4Z)-2-Isopropyl-5-methyl-4-{[(2-methylbenzoyl)oxy]imino}-2,5-cyclohexadien-1-one

  • Molecular FormulaC18H19NO3
  • Average mass297.348 Da
  • Monoisotopic mass297.136505 Da
  • ChemSpider ID7887596

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-Isopropyl-5-methyl-4-{[(2-methylbenzoyl)oxy]imino}-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(4Z)-2-Isopropyl-5-methyl-4-{[(2-methylbenzoyl)oxy]imino}-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
(4Z)-2-Isopropyl-5-méthyl-4-{[(2-méthylbenzoyl)oxy]imino}-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
(4Z)-2-Isopropyl-5-methyl-4-{[(2-methylbenzoyl)oxy]imino}cyclohexa-2,5-dien-1-one
2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-, 1-[O-(2-methylbenzoyl)oxime], (1Z)- [ACD/Index Name]
(4Z)-5-methyl-4-({[(2-methylphenyl)carbonyl]oxy}imino)-2-(propan-2-yl)cyclohexa-2,5-dien-1-one
(Z)-2-isopropyl-5-methyl-4-(((2-methylbenzoyl)oxy)imino)cyclohexa-2,5-dienone
[2-methyl-5-(methylethyl)-4-oxocyclohexa-2,5-dienylidene]azamethyl 2-methylben zoate
1321766-88-4 [RN]
321688-88-4 [RN]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-12134
      Cell Cycle/DNA Damage; MedChem Express HY-12134
      Polo-like Kinase (PLK) MedChem Express HY-12134
      Poloxin is a non-ATP competitive Polo-like Kinase 1 (PLK1) inhibitor that targets the polo-box domain. MedChem Express HY-12134
      Poloxin is a non-ATP competitive Polo-like Kinase 1 (PLK1) inhibitor that targets the polo-box domain. ;IC50 Value:;Target: PLK;In vitro: Poloxin induces centrosome fragmentation and abnormal spindle and chromosome misalignment, which activate the spindle assembly checkpoint and prolong mitosis. Notably, centrosomal fragmentation induced by Poloxin is partially attributable to dysfunctional Kizuna, a key substrate of Plk1 at centrosomes. Moreover, Poloxin strongly inhibits proliferation of a panel of cancer cells by inducing mitotic arrest, followed by a surge of apoptosis.;In vivo: Poloxin inhibit tumor growth in nude mice xenografted with MDA-MB-231 or HeLa cells. A significant reduction of tumor volume after approximately 6 weeks of treatment with Poloxin or TQ in MDA-MB-231 xenograft mice compared with vehicle DMSO treatment. MedChem Express HY-12134

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 167.5±25.9 °C
Index of Refraction: 1.554
Molar Refractivity: 85.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1608.57
ACD/KOC (pH 5.5): 6867.00
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1608.57
ACD/KOC (pH 7.4): 6867.00
Polar Surface Area: 56 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 37.0±7.0 dyne/cm
Molar Volume: 267.6±7.0 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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-007  (Modified Grain method)
    Subcooled liquid VP: 7.43E-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):  2.693
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.076E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.2517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0175
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8609
 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):  0.000991 Pa (7.43E-006 mm Hg)
  Log Koa (Koawin est  ): 10.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00303 
       Octanol/air (Koa) model:  0.00288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0986 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0168 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5057
      Log Koc:  3.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.613 (BCF = 410.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.427E+004  hours   (1011 days)
    Half-Life from Model Lake : 2.649E+005  hours   (1.104E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.084           2.88         1000       
   Water     14.6            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  6.91            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


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