ChemSpider 2D Image | 4-{7-(Adamantan-1-yl)-6-[(2-methoxyethoxy)methoxy]-2-naphthyl}benzoic acid | C31H34O5

4-{7-(Adamantan-1-yl)-6-[(2-methoxyethoxy)methoxy]-2-naphthyl}benzoic acid

  • Molecular FormulaC31H34O5
  • Average mass486.599 Da
  • Monoisotopic mass486.240631 Da
  • ChemSpider ID187442

More details:

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

4-{7-(Adamantan-1-yl)-6-[(2-methoxyethoxy)methoxy]-2-naphthyl}benzoesäure [German] [ACD/IUPAC Name]
4-{7-(Adamantan-1-yl)-6-[(2-methoxyethoxy)methoxy]-2-naphthyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{7-(adamantan-1-yl)-6-[(2-méthoxyéthoxy)méthoxy]-2-naphtyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[6-[(2-methoxyethoxy)methoxy]-7-tricyclo[3.3.1.13,7]dec-1-yl-2-naphthalenyl]- [ACD/Index Name]
[170355-78-9] [RN]
170355-78-9 [RN]
20570-04-1 [RN]
4-(6-((2-Methoxyethoxy)methoxy)-7-tricyclo(3.3.1.1.3,7)dec-1-yl-2-naphthalenyl)Benzoic acid
4-[6-[(2-Methoxyethoxy)methoxy]-7-tricyclo[3.3.1.13,7]dec-1-yl-2-naphthalenyl)benzoic acid
4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoic a cid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 3800
      Retinoic Acid Receptors Tocris Bioscience 3800
      Selective RAR?/? antagonist Tocris Bioscience 3800
      Selective RAR?? antagonist (KD values are 110, 306 and > 1000 nM for RAR?, RAR? and RAR? respectively). Blocks retinoic acid-induced apoptosis ex vivo. Tocris Bioscience 3800

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

Density: 1.2±0.1 g/cm3
Boiling Point: 668.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 219.3±25.0 °C
Index of Refraction: 1.624
Molar Refractivity: 140.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 4861.81
ACD/KOC (pH 5.5): 6132.50
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 145.76
ACD/KOC (pH 7.4): 183.85
Polar Surface Area: 65 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 396.6±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-014  (Modified Grain method)
    Subcooled liquid VP: 9.37E-012 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):  0.0001354
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2944e-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 :   1.06E-014  atm-m3/mole
   Group Method:   8.10E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.708E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0540
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9241  (months      )
   Biowin4 (Primary Survey Model) :   3.0576  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2855
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0313
 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):  1.25E-009 Pa (9.37E-012 mm Hg)
  Log Koa (Koawin est  ): 20.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+003 
       Octanol/air (Koa) model:  5.28E+007 
   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 = 160.1762 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.045E+005
      Log Koc:  5.019 

 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: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.594E+011  hours   (6.644E+009 days)
    Half-Life from Model Lake : 1.739E+012  hours   (7.248E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  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       0.00268         1.6          1000       
   Water     1.21            1.44e+003    1000       
   Soil      40.1            2.88e+003    1000       
   Sediment  58.7            1.3e+004     0          
     Persistence Time: 5.9e+003 hr

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