ChemSpider 2D Image | CCT007093 | C15H12OS2

CCT007093

  • Molecular FormulaC15H12OS2
  • Average mass272.385 Da
  • Monoisotopic mass272.032959 Da
  • ChemSpider ID1730007

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5E)-2,5-Bis(2-thienylmethylen)cyclopentanon [German] [ACD/IUPAC Name]
(2E,5E)-2,5-Bis(2-thienylmethylene)cyclopentanone [ACD/IUPAC Name]
(2E,5E)-2,5-Bis(2-thienylmethylene)-cyclopentanone
(2E,5E)-2,5-Bis(2-thiénylméthylène)cyclopentanone [French] [ACD/IUPAC Name]
(2E,5E)-2,5-bis(thiophen-2-ylmethylidene)cyclopentanone
176957-55-4 [RN]
CCT007093
Cyclopentanone, 2,5-bis(2-thienylmethylene)-, (2E,5E)- [ACD/Index Name]
MFCD00121546 [MDL number]
(2E,5E)-2,5-bis(thiophen-2-ylmethylene)cyclopentanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04693425 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      5 Axon Medchem 1821
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1821
      no pictogram Axon Medchem 1821
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1821
      Warning Axon Medchem 1821

    • Target Organs:

      Others TargetMol T1927

    • Bio Activity:

      CCT 007093 is an effective PPM1D inhibitor that selectively reduces viability of human tumour cell lines. MedChem Express
      CCT 007093 is an effective PPM1D inhibitor that selectively reduces viability of human tumour cell lines.; IC50 value: ; Target: PPM1D; As expected of a specific inhibitor, the toxicity of CCT007093 to PPM1D overexpressing cell lines after inhibitor treatment is P38 dependent [1]. MedChem Express HY-15880
      CCT 007093 is an effective PPM1D inhibitor that selectively reduces viability of human tumour cell lines.;IC50 value: ;Target: PPM1DAs expected of a specific inhibitor, the toxicity of CCT007093 to PPM1D overexpressing cell lines after inhibitor treatment is P38 dependent [1]. Knockdown of WIP1 or treatment with the WIP1 inhibitor CCT007093 results in increased phosphorylation of known WIP1 targets, reduced HDM2 expression, and reduced growth specifically in WIP1 wild-type and high-expressing medulloblastoma cells [2]. CCT007093 treatment appeared to promote apoptosis in breast cancer cells and skin transformed keratinocytes that ectopically expressed Wip1, demonstrating that the effect of CCT007093 differs based on the level of Wip1 expression [3]. MedChem Express HY-15880
      Others MedChem Express HY-15880
      Others TargetMol T1927

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

Density: 1.4±0.1 g/cm3
Boiling Point: 484.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.9±28.7 °C
Index of Refraction: 1.748
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1102.21
ACD/KOC (pH 5.5): 5239.06
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1102.21
ACD/KOC (pH 7.4): 5239.06
Polar Surface Area: 74 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 199.7±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-007  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  1.915
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.473E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -6.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.2121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1207
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5155
 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):  0.000765 Pa (5.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00392 
       Octanol/air (Koa) model:  0.0296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2199 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.600 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.172E+004
      Log Koc:  4.069 

 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 = 2.876 (BCF = 751.4)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+005  hours   (4560 days)
    Half-Life from Model Lake : 1.194E+006  hours   (4.975E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.0206          0.766        1000       
   Water     13              900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  13.4            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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