ChemSpider 2D Image | SR 11302 | C26H32O2

SR 11302

  • Molecular FormulaC26H32O2
  • Average mass376.531 Da
  • Monoisotopic mass376.240234 Da
  • ChemSpider ID8152434
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E,6Z,8E)-3-Methyl-7-(4-methylphenyl)-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid [ACD/IUPAC Name]
(2E,4E,6Z,8E)-3-Methyl-7-(4-methylphenyl)-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraensäure [German] [ACD/IUPAC Name]
(2E,4E,6Z,8E)-3-Methyl-7-(4-methylphenyl)-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
160162-42-5 [RN]
2,4,6,8-Nonatetraenoic acid, 3-methyl-7-(4-methylphenyl)-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6Z,8E)- [ACD/Index Name]
Acide (2E,4E,6Z,8E)-3-méthyl-7-(4-méthylphényl)-9-(2,6,6-triméthyl-1-cyclohexén-1-yl)-2,4,6,8-nonatétraénoïque [French] [ACD/IUPAC Name]
SR 11302
(2E,4E,6Z,8E)-3-methyl-7-(4-methylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
(2E,4E,6Z,8E)-3-Methyl-7-(p-tolyl)-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
(E,E,Z,E)-3-Methyl-7-(4-methylphenyl)-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      AP-1 Tocris Bioscience 2476
      AP-1 inhibitor; antitumor agent Tocris Bioscience 2476
      Cell Biology Tocris Bioscience 2476
      Cytokine and NF-kB Signaling Tocris Bioscience 2476
      Inhibitor of activator protein-1 (AP-1) transcription factor activity that displays antitumor effects in vivo. Does not activate transcription from the retinoic acid response element (RARE) and displa ys no activity at retinoic acid receptors (EC50 > 1 ?M for RAR?, RAR?, RAR? and RXR?). Tocris Bioscience 2476
      Inhibitor of activator protein-1 (AP-1) transcription factor activity that displays antitumor effects in vivo. Does not activate transcription from the retinoic acid response element (RARE) and displays no activity at retinoic acid receptors (EC50 > 1 ?M for RAR?, RAR?, RAR? and RXR?). Tocris Bioscience 2476
      Inhibitor of activator protein-1 (AP-1) transcription factor activity that displays antitumor effects in vivo. Does not activate transcription from the retinoic acid response element (RARE) and displays no activity at retinoic acid receptors (EC50 > 1 muM for RARalpha, RARbeta, RARgamma and RXRalpha). Tocris Bioscience 2476
      Signal Transduction Tocris Bioscience 2476

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

Density: 1.0±0.1 g/cm3
Boiling Point: 541.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 415.0±15.5 °C
Index of Refraction: 1.587
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 34444.76
ACD/KOC (pH 5.5): 34365.13
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 543.57
ACD/KOC (pH 7.4): 542.31
Polar Surface Area: 37 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 359.2±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) =  9.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-010  (Modified Grain method)
    Subcooled liquid VP: 3.48E-008 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):  6.498e-005
       log Kow used: 9.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.362E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.62  (KowWin est)
  Log Kaw used:  -4.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5117
   Biowin2 (Non-Linear Model)     :   0.0551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0130
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1843
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.3231 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.901 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.635000 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     57.630 Min
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.772E+005
      Log Koc:  5.577 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.62 (estimated)

 Volatilization from Water:
    Henry LC:  3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3789  hours   (157.9 days)
    Half-Life from Model Lake :  4.15E+004  hours   (1729 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00685         0.455        1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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