ChemSpider 2D Image | AGN193109 | C28H24O2

AGN193109

  • Molecular FormulaC28H24O2
  • Average mass392.489 Da
  • Monoisotopic mass392.177643 Da
  • ChemSpider ID154338

More details:

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

171746-21-7 [RN]
4-[2-[5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl]ethynyl]benzoic acid
4-[2-[5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl]ethynyl]-benzoic acid
4-{[5,5-Dimethyl-8-(4-methylphenyl)-5,6-dihydro-2-naphthalenyl]ethynyl}benzoic acid [ACD/IUPAC Name]
4-{[5,5-Dimethyl-8-(4-methylphenyl)-5,6-dihydro-2-naphthalinyl]ethinyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid
4-{2-[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid
4-{2-[5,5-DIMETHYL-8-(4-METHYLPHENYL)-6H-NAPHTHALEN-2-YL]ETHYNYL}BENZOIC ACID
Acide 4-{[5,5-diméthyl-8-(4-méthylphényl)-5,6-dihydro-2-naphtalényl]éthynyl}benzoïque [French] [ACD/IUPAC Name]
AGN193109
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AGN 193109 [DBID]
CD 3106 [DBID]
ZC6062V1O9 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 20 mM in DMSO with gentle warming Tocris Bioscience 5758
      Soluble to 5 mM in DMSO with gentle warming Tocris Bioscience 5758
  • Miscellaneous

    • Bio Activity:

      High affinity pan-RAR antagonist Tocris Bioscience 5758
      High affinity pan-retinoic acid receptor (RAR) antagonist (Kd values are 2, 2 and 3 nM at RAR?, RAR? and RAR?, respectively). Does not bind retinoic X receptors. Tocris Bioscience 5758
      High affinity pan-retinoic acid receptor (RAR) antagonist (Kd values are 2, 2 and 3 nM at RARalpha, RARbeta and RARgamma, respectively). Exhibits no significant affinity for retinoic X receptors. Tocris Bioscience 5758
      Nuclear Receptors Tocris Bioscience 5758
      Retinoic Acid Receptors Tocris Bioscience 5758

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 257.1±24.8 °C
Index of Refraction: 1.664
Molar Refractivity: 119.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.37
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 37616.01
ACD/KOC (pH 5.5): 25760.85
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 1194.49
ACD/KOC (pH 7.4): 818.03
Polar Surface Area: 37 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 323.0±5.0 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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-009 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):  0.0004685
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8222e-005 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 :   4.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -8.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6083
   Biowin2 (Non-Linear Model)     :   0.2161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1327  (months      )
   Biowin4 (Primary Survey Model) :   3.0672  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1476
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0068
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 16.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  1.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2928 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   164.231995 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.048 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.107E+006
      Log Koc:  6.492 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+007  hours   (1.208E+006 days)
    Half-Life from Model Lake : 3.163E+008  hours   (1.318E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00155         0.155        1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

Click to predict properties on the Chemicalize site


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