ChemSpider 2D Image | CID2858522 | C28H39N3O3

CID2858522

  • Molecular FormulaC28H39N3O3
  • Average mass465.628 Da
  • Monoisotopic mass465.299133 Da
  • ChemSpider ID2134055

More details:

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethyl-1-benzimidazolyl]ethanone
1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-[2-[(3-hydroxypropyl)amino]-5,6-dimethyl-1H-benzimidazol-1-yl]-ethanone
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-2-{2-[(3-hydroxypropyl)amino]-5,6-dimethyl-1H-benzimidazol-1-yl}ethanon [German] [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-2-{2-[(3-hydroxypropyl)amino]-5,6-dimethyl-1H-benzimidazol-1-yl}ethanone [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]-2-{2-[(3-hydroxypropyl)amino]-5,6-diméthyl-1H-benzimidazol-1-yl}éthanone [French] [ACD/IUPAC Name]
758679-97-9 [RN]
CID2858522
CID-2858522
Ethanone, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-[2-[(3-hydroxypropyl)amino]-5,6-dimethyl-1H-benzimidazol-1-yl]- [ACD/Index Name]
MFCD20755108
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBMicro_026940 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Biology Tocris Bioscience 4246
      CID-2858522 selectively inhibits the NF-?B pathway (IC50 < 0.1 ?M for PMA-stimulated IL-8 production) induced by PKC, operating downstream of PKC but upstream of IKKbeta, without inhibiting other NF-kappaB activation pathways.; IC50 value: <0.1 uM; Target: NF-kB signaling MedChem Express HY-15530
      Cytokine and NF-kB Signaling Tocris Bioscience 4246
      NF-kB MedChem Express HY-15530
      NF-kB/IkB Tocris Bioscience 4246
      NF-KB; MedChem Express HY-15530
      Selectively inhibits PKC-induced NF-?B activation Tocris Bioscience 4246
      Selectively inhibits PKC-induced NF-kappaB activation Tocris Bioscience 4246
      Selectively inhibits protein kinase C (PKC)-induced activation of the NF-?B pathway (IC50 < 0.1 ?M for PMA-stimulated IL-8 production). Inhibits antigen receptor-stimulated NF-?B activation in chronic lymphocytic leukemia (CLL) B cells. Does not inhibit other NF-?B pathways, including that activated by tumor necrosis factor (TNF). Tocris Bioscience 4246
      Selectively inhibits protein kinase C (PKC)-induced activation of the NF-?B pathway (IC50 < 0.1 ?M for PMA-stimulated IL-8 production). Inhibits antigen receptor-stimulated NF-?B activation in chronic lymphocytic leukemia (CLL) B cells. Does not inhibit other NF-?B pathways, including that activated by tumor necrosis factor (TNF). Tocris Bioscience 4246
      Selectively inhibits protein kinase C (PKC)-induced activation of the NF-kappaB pathway (IC50 < 0.1 muM for PMA-stimulated IL-8 production). Inhibits antigen receptor-stimulated NF-kappaB activation in chronic lymphocytic leukemia (CLL) B cells. Does not inhibit other NF-kappaB pathways, including that activated by tumor necrosis factor (TNF). Tocris Bioscience 4246
      Signal Transduction Tocris Bioscience 4246

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

Density: 1.1±0.1 g/cm3
Boiling Point: 618.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.1±34.3 °C
Index of Refraction: 1.573
Molar Refractivity: 136.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 10430.16
ACD/KOC (pH 5.5): 18577.21
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 30529.10
ACD/KOC (pH 7.4): 54375.54
Polar Surface Area: 87 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 413.2±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-018  (Modified Grain method)
    Subcooled liquid VP: 3.31E-015 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):  0.04017
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.925E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -17.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3150
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6551  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0366
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7873
 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):  4.41E-013 Pa (3.31E-015 mm Hg)
  Log Koa (Koawin est  ): 23.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+006 
       Octanol/air (Koa) model:  1.11E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1204 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.36E+005
      Log Koc:  5.133 

 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 = 1.914 (BCF = 81.95)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.871E+016  hours   (1.196E+015 days)
    Half-Life from Model Lake : 3.132E+017  hours   (1.305E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       2.59e-005       1.16         1000       
   Water     1.31            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  36.6            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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