ChemSpider 2D Image | IMD 0354 | C15H8ClF6NO2

IMD 0354

  • Molecular FormulaC15H8ClF6NO2
  • Average mass383.673 Da
  • Monoisotopic mass383.014771 Da
  • ChemSpider ID4258263

More details:

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

76145IS906
978-62-1 [RN]
Benzamide, N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxy- [ACD/Index Name]
IMD 0354
IMD-0354
MFCD00218820
N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide
N-(3,5-Bis-trifluoromethylphenyl)-5-chloro-2-hydroxybenzamide
N-[3,5-Bis(trifluormethyl)phenyl]-5-chlor-2-hydroxybenzamid [German] [ACD/IUPAC Name]
N-[3,5-Bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I3159_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 2611
      IkB Kinase Tocris Bioscience 2611
      IKK MedChem Express HY-10172
      IMD-0354 is a synthetic selective NF-kB inhibitor.; Target: IKK ? (IKK-2); in vitro: IMD-0354 inhibits p65 translocation to the nucleus promoted by FGF2 in PASMCs. MedChem Express HY-10172
      Inhibitor of I?B kinase-? (IKK?) that blocks NF-?B nuclear translocation. Attenuates myocardial ischemia/reperfusion injury by decreasing expression of adhesion molecules ICAM-1 and P-selectin and inh ibiting cytokine and chemokine production in cardiomyocytes. Induces G0/G1 cell cycle arrest and apoptosis in HMC-1 and breast cancer cells. Tocris Bioscience 2611
      Inhibitor of I?B kinase-? (IKK?) that blocks NF-?B nuclear translocation. Attenuates myocardial ischemia/reperfusion injury by decreasing expression of adhesion molecules ICAM-1 and P-selectin and inhibiting cytokine and chemokine production in cardiomyocytes. Induces G0/G1 cell cycle arrest and apoptosis in HMC-1 and breast cancer cells. Tocris Bioscience 2611
      Inhibitor of IkappaB kinase-beta (IKKbeta) that blocks NF-kappaB nuclear translocation. Attenuates myocardial ischemia/reperfusion injury by decreasing expression of adhesion molecules ICAM-1 and P-selectin and inhibiting cytokine and chemokine production in cardiomyocytes. Induces G0/G1 cell cycle arrest and apoptosis in HMC-1 and breast cancer cells. Tocris Bioscience 2611
      Inhibitor of IKK? Tocris Bioscience 2611
      Inhibitor of IKKbeta Tocris Bioscience 2611
      Kinases Tocris Bioscience 2611
      NF-KB MedChem Express HY-10172
      NF-KB; MedChem Express HY-10172

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

Density: 1.6±0.1 g/cm3
Boiling Point: 323.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 149.2±27.9 °C
Index of Refraction: 1.544
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48783.88
ACD/KOC (pH 5.5): 78830.91
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 33017.59
ACD/KOC (pH 7.4): 53353.84
Polar Surface Area: 49 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 245.7±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-007 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):  0.1433
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -6.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1209  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0787
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6259
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 12.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2947 E-12 cm3/molecule-sec
      Half-Life =     1.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.951E+004
      Log Koc:  4.695 

 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 = 3.818 (BCF = 6573)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+005  hours   (5333 days)
    Half-Life from Model Lake : 1.396E+006  hours   (5.819E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.0312          27.6         1000       
   Water     1.49            4.32e+003    1000       
   Soil      59.2            8.64e+003    1000       
   Sediment  39.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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