ChemSpider 2D Image | 8BCA | C21H26O2

8BCA

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID1363518

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl- [ACD/Index Name]
4'-Octyl-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-Octyl-4-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-Octyl-4-biphenylcarboxylic acid, 4'-n-octylbiphenyl-4-carboxylic acid
4'-octylbiphenyl-4-carboxylic acid
59662-49-6 [RN]
8BCA
AC 55649
AC55649
AC-55649
More...

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

A9480_SIGMA [DBID]
BAS 02374202 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 2436
      Potent, isoform-selective RAR?2 receptor agonist (pEC50 values are 6.9, 5.7 and 5.6 at RAR?2, RAR?1 and RAR? respectively) that displays 100-fold selectivity versus other retinoid receptors. Inhibits proliferation of the breast cancer cell line MCF-7. Tocris Bioscience 2436
      Potent, isoform-selective RAR?2 receptor agonist (pEC50 values are 6.9, 5.7 and 5.6 at RAR?2, RAR?1 and RAR? respectively) that displays 100-fold selectivity versus other retinoid receptors. Inhibits proliferation of the breast cancer cell line MCF-7. Tocris Bioscience 2436
      Potent, isoform-selective RARbeta2 receptor agonist (pEC50 values are 6.9, 5.7 and 5.6 at RARbeta2, RARbeta1 and RARalpha respectively) that displays 100-fold selectivity versus other retinoid receptors. Inhibits proliferation of the breast cancer cell line MCF-7. Tocris Bioscience 2436
      Retinoic Acid Receptors Tocris Bioscience 2436
      Selective RAR?2 agonist Tocris Bioscience 2436
      Selective RARbeta2 agonist Tocris Bioscience 2436

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

Density: 1.0±0.1 g/cm3
Boiling Point: 462.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 216.9±20.3 °C
Index of Refraction: 1.549
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 6.64
ACD/BCF (pH 5.5): 32427.92
ACD/KOC (pH 5.5): 25341.92
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 871.52
ACD/KOC (pH 7.4): 681.08
Polar Surface Area: 37 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 299.1±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.003293
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00074279 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 :   6.68E-008  atm-m3/mole
   Group Method:   4.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.889E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -5.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9397
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8245  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4725
   Biowin6 (MITI Non-Linear Model):   0.3639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0249
 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):  3.69E-005 Pa (2.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0812 
       Octanol/air (Koa) model:  3.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.746 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4313 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.743E+004
      Log Koc:  4.829 

 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: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.163E+004  hours   (901.2 days)
    Half-Life from Model Lake : 2.361E+005  hours   (9837 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.277           16.6         1000       
   Water     3.54            360          1000       
   Soil      33.9            720          1000       
   Sediment  62.3            3.24e+003    0          
     Persistence Time: 1.39e+003 hr

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